Oxatomid

Oxatomide

HCID 4615CAS 60607-34-3

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Grundinformationen

Standard-SMILES: O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: BAINIUMDFURPJM-UHFFFAOYSA-N
Summenformel: C27H30N4O
Durchschnittliche Molmasse: 426,6 g/mol
Monoisotopische Masse: 426,24196158

Überblick

Oxatomide is a member of the class of benzimidazoles that is 1,3-dihydro-2H-benzimidazol-2-one substituted by a 3-[4-(diphenylmethyl)piperazin-1-yl]propyl group at position 1. It is an anti-allergic drug. It has a role as a geroprotector, a H1-receptor antagonist, a serotonergic antagonist, an anti-allergic agent and an anti-inflammatory agent. It is a member of benzimidazoles, a N-alkylpiperazine and a diarylmethane.

Namen und Bezeichner

Bevorzugter Name: Oxatomide
IUPAC: 3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1H-benzimidazol-2-one
Lokaler Name: Oxatomid
Englischer Name: Oxatomide
Summenformel: C27H30N4O
Molmasse: 426.55

Namen und Synonyme

oxatomide60607-34-3TinsetCeltectOxatimideOxatomidaOxatomidumKW-4354CobionaDastenR-35443DTXSID4045181

Weitere Namen anzeigen

TinseTruxar35443CenacertFensedyl

1-[3-[4-(Diphenylmethyl)-1-piperazinyl]propyl]-1,3-dihydro-2H-benzimidazol-2-oneR 35,443J31IL9Z2EENSC-309710CHEBI:319431-(3-(4-(Diphenylmethyl)-1-piperazinyl)propyl)-1,3-dihydro-2H-benzimidazol-2-one1-(3-(4-(Diphenylmethyl)-1-piperazinyl)propyl)-2-benzimidazolinone2H-Benzimidazol-2-one, 1-(3-(4-(diphenylmethyl)-1-piperazinyl)propyl)-1,3-dihydro-

Datenbank-Bezeichner

CAS: 60607-34-3
PubChem CID: 4615
DTXSID: DTXSID4045181
ChEMBL: CHEMBL13828
ChEBI: CHEBI:31943
UNII: J31IL9Z2EE
EC Number: 262-320-9
Nikkaji: J18.379B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 4,1
Polarare Oberfläche (TPSA): 38,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 7
Schwere Atome: 32
Formalladung: 0
Komplexität: 574

Experimentelle und physikochemische Eigenschaften

DrugsPharmaceuticals -> Listed in ZINC15

LogP2.73

Physikochemische Eigenschaften

Schmelzpunkt: 153.6 C · 153.60C
Siedepunkt: 541.98 °C · 541.98°C (rough estimate)
Dichte: 1.1239 · 1.1239 (rough estimate)
Brechungsindex: 1.6 · 1.6000 (estimate)
storage temp.: Refrigerator
Löslichkeit: DMSO: soluble
Aggregatzustand: White solid.
pka: 12.2 · 12.20±0.30(Predicted)
Farbe: white
InChI: 1S/C27H30N4O/c32-27-28-24-14-7-8-15-25(24)31(27)17-9-16-29-18-20-30(21-19-29)26(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15,26H,9,16-21H2,(H,28,32)
InChIKey: BAINIUMDFURPJM-UHFFFAOYSA-N
SMILES: O=C1Nc2ccccc2N1CCCN3CCN(CC3)C(c4ccccc4)c5ccccc5
CAS Datenbank: 60607 · 60607-34-3(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 1 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Other Safety InformationIMAP assessments - 2H-Benzimidazol-2-one, 1-[3-[4-(diphenylmethyl)-1-piperazinyl]propyl]-1,3-dihydro-: Environment tier I assessment

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Toxikologische Informationen

Drug Induced Liver Injury · 4 Einträge

Drug-Induced Liver Injury Severity and Toxicity (DILIst)

Oxatomide

DILI Positive

DOI:10.1016/j.drudis.2019.09.022

Sicherheitsdaten

wgk: 3
RTECS-Nr.: DE2276000
risk_code: 22-36/37/38
Toxizität: LD50 in guinea pigs, mice, rats (mg/kg): 320, >2560, >2560 orally; 23, 27, 30 i.v. (Richards)
hazard_code: Xn,Xi
safety_code: 26-36
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 Oral

Chemie und Industrie

Pharmakologische Informationen

ATC Code · 2 Einträge

R - Respiratory system

QR - Respiratory system

MeSH Pharmacological Classification · 3 Einträge

Drugs that selectively bind to but do not activate histamine H1 receptors, thereby blocking the actions of endogenous histamine. Included here are the classical antihistaminics that antagonize or prevent the action of histamine mainly in immediate hypersensitivity. They act in the bronchi, capillaries, and some other smooth muscles, and are used to prevent or allay motion sickness, seasonal rhinitis, and allergic dermatitis and to induce somnolence. The effects of blocking central nervous system H1 receptors are not as well understood.

Agents that are used to treat allergic reactions. Most of these drugs act by preventing the release of inflammatory mediators or inhibiting the actions of released mediators on their target cells. (From AMA Drug Evaluations Annual, 1994, p475)

Drugs that are used to treat asthma.

Metabolite PathwaysOxatomide H1-Antihistamine Action