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Hetacillin

HCID 443387
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Basic information

CAS
3511-16-8
Standard SMILES
CC1(C)S[C@@H]2[C@H](N3C(=O)[C@@H](c4ccccc4)NC3(C)C)C(=O)N2[C@H]1C(=O)O
InChIKey
DXVUYOAEDJXBPY-NFFDBFGFSA-N
Molecular formula
C19H23N3O4S
Average molar mass
389.5 g/mol
Monoisotopic mass
389.1409274

Overview

Hetacillin is a penicillin. It has a role as an antibacterial drug. It is a conjugate acid of a hetacillin(1-).

Names & identifiers

Preferred name
Hetacillin
IUPAC
(2S,5R,6R)-6-[(4R)-2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
English name
7-(2,2-Dimethyl-5-oxo-4-phenyl-imidazolidin-1-yl)-3,3-dimethyl-6-oxo-2-thia-5-azabicyclo[3.2.0]heptane-4-carboxylic acid
Molecular formula
C19H23N3O4S
Molecular weight
389.47

Names & synonyms

hetacillin3511-16-8HetacilinaHetacillineHetacillinumVersapenPhenazacillinHetacillin acidBL-P 804BRL-804(2S,5R,6R)-6-[(4R)-2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acidTN4JSC48CV
Show more names
PenplenumHetacillin USP/EP/BP6-(2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl)penicillanic acid6-[2,2-Dimethyl-5-oxo-4-phenyl-1-imidazolidinyl] penicillanic acid
BL-P-804BLP-804CHEBI:5683DTXSID4023121N,N'-Isopropylidene-A-amino-benzyl penicillin6-(2,2-Dimethyl-5-oxo-4-phenyl-1-imidazolidinyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid6beta-[(4R)-2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl]penicillanic acidHetacin

Database identifiers

CAS
3511-16-8
PubChem CID
443387
DTXSID
DTXSID4023121
ChEMBL
CHEMBL1201116
ChEBI
CHEBI:5683
UNII
TN4JSC48CV
EC Number
222-512-5
Nikkaji
J7.741K

Properties

Computed structural properties

XLogP
-0.6
Topological polar surface area
115 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
6
Rotatable bonds
3
Heavy atoms
27
Formal charge
0
Complexity
688

Experimental & physicochemical properties

DrugsPharmaceuticals -> Listed in ZINC15
LogP1.3
Solubility5.12e-01 g/L
Human Drugs · 2 items

FDA approved drugs -> Active ingredient

FDA approved drugs -> Active ingredient

Melting Point190 °C
Physical DescriptionSolid
Collision Cross Section189.39 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

Physicochemical properties

Melting point
189.2 · 189.2-191.0°
alpha
25 · D25 +366° (pyridine)
Boiling point
648.4 · 648.4±55.0 °C(Predicted)
Density
1.43 · 1.43±0.1 g/cm3(Predicted)
storage temp.
-20 °C · Hygroscopic, -20°C Freezer, Under inert atmosphere
solubility
DMSO (Slightly), Methanol (Slightly), Pyridine (Slightly)
form
Solid
pka
2.45 · 2.45±0.50(Predicted)
color
White to Off-White
Stability
Hygroscopic, Unstable in Solution
FDA UNII
4 JSC48CV · TN4JSC48CV
ATC code
1 CA18 · J01CA18
Symbol(GHS)
8 · GHS08
Signal word
Danger
Hazard statements
334 · H334-H317
Precautionary statements
261 · P261-P285-P304+P341-P342+P311-P501-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

GHS classification

GHS Classification · 4 items

Danger

H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P233, P260, P261, P271, P272, P280, P284, P302+P352, P304+P340, P321, P333+P317, P342+P316, P362+P364, P403, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Sens. 1 (100%)

Safety data

Signal word
Danger
Symbol(GHS)
GHS08
Hazard statements
H334-H317
Precautionary statements
P261-P285-P304+P341-P342+P311-P501-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501

Chemistry & industry

Pharmacology

ATC Code · 2 items

J - Antiinfectives for systemic use

QJ - Antiinfectives for systemic use

Pharmacodynamics · 1 item

Hetacillin is a penicillin beta-lactam antibiotic used in the treatment of bacterial infections caused by susceptible, usually gram-positive, organisms. The name "penicillin" can either refer to several variants of penicillin available, or to the group of antibiotics derived from the penicillins. Hetacillin has in vitro activity against gram-positive and gram-negative aerobic and anaerobic bacteria. The bactericidal activity of Hetacillin results from the inhibition of cell wall synthesis and is mediated through Hetacillin binding to penicillin binding proteins (PBPs).

Mechanism of Action · 1 item

Hetacillin is a semisynthetic penicillin prodrug which itself has no antibacterial activity, but is converted in the body to ampicillin and has actions and uses similar to those of ampicillin. Hetacillin is prepared by reacting ampicillin with acetone. Ampicillin rapidly decomposes because of the intramolecular attack of the side chain amino group on the lactam ring. _In vitro_ studies have shown that hetacillin is resistant to beta lactamase activity. However, this effect is transient, as the hydrolysis product, ampicillin, is readily inactivated by beta lactamase. Hetacillin locks up the offending amino group and prevents the decomposition of Hetacillin. Once hydrolyzed to ampicillin (and acetone), ampicillin binds to the penicillin binding proteins found in susceptible bacteria. This inhibits the third and last stage of bacterial cell wall synthesis. Cell lysis is then mediated by bacterial cell wall autolytic enzymes such as autolysins.

Metabolism/MetabolitesHydrolyzed to active ampicillin via esterases
Cellular LocationsMembrane
Applications · 3 items

DescriptionHetacillin was synthesized by Bristol-Myers Laboratories in 1964. It shows activity as strong as that of ampicillin against a variety of gram-positive and gram-negative bacteria. Hetacillin shows almost the same pharmacokinetic properties as ampicillin when administered orally and a later serum peak when given by intramuscular administration. When administered either orally or intramuscularly, it is hydrolyzed in vivo into ampicillin. Therefore, the clinical applications of hetacillin are the same as those of ampicillin.

UsesHetacillin is a β-lactam antibiotic.

UsesAntibacterial.

Upstream & downstream products

Upstream raw materials

Acetone

Additional notes

DefinitionChEBI: Hetacillin is a penicillin. It has a role as an antibacterial drug. It is a conjugate acid of a hetacillin(1-).

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Related reactions

1 records
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HRID 1855929 reaction equation
HRID 1855929As reactantuspto-grants-1980_08

Compound notes

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