Mln-4760
Basic information
- CAS
305335-31-3- Standard SMILES
CC(C)C[C@H](N[C@@H](Cc1cncn1Cc1cc(Cl)cc(Cl)c1)C(=O)O)C(=O)O- InChIKey
NTCCRGGIJNDEAB-IRXDYDNUSA-N- Molecular formula
- C19H23Cl2N3O4
- Average molar mass
- 428.3 g/mol
- Monoisotopic mass
- 427.1065616
Overview
MLN-4760 is a L-histidine derivative that is L-histidine in which a hydrogen of the primary amino group is substituted by a (1S)-1-carboxy-3-methylbutyl group and the ring NH group is substituted by a 3,5-dichlorobenzyl group. It is a potent and selective human angiotensin-converting enzyme 2 (ACE2) inhibitor (IC50 = 0.44 nM) which was in clinical development for the treatment of ulcerative colitis. It has a role as an EC 3.4.17.23 (angiotensin-converting enzyme 2) inhibitor and an anti-inflammatory agent. It is a dichlorobenzene, a L-leucine derivative and a L-histidine derivative.
Names & identifiers
- Preferred name
- Mln-4760
- IUPAC
- (2S)-2-[[(1S)-1-carboxy-2-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
- English name
- MLN-4760
- Molecular formula
- C19H23Cl2N3O4
- Molecular weight
- 428.31
Names & synonyms
MLN-4760305335-31-3MLN4760GL-1001ORE-1001GL1001ORE1001ORE-1001 FREE ACID4LD0ZHV25K(2S)-2-[[(2S)-3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-hydroxy-1-oxopropan-2-yl]amino]-4-methylpentanoic acidCHEBI:166834DTXSID70184609
Show more names
MLN-4760 ，S8940ACE2 Inhibitor, MLN-4760MLN-4760 Chemical Structure((S)-1-carboxy-2-(1-(3,5-dichlorobenzyl)-1H-imidazol-5-yl)ethyl)-L-leucineL-Histidine, N-[(1S)-1-carboxy-3-methylbutyl]-3-[(3,5-dichlorophenyl)methyl]-inhibit,Angiotensin-converting Enzyme (ACE),MLN 4760,Inhibitor,MLN-4760,MLN4760
N-[(1s)-1-carboxy-3-methylbutyl]-3-(3,5-dichlorobenzyl)-l-histidine(2S)-2-{[(1S)-1-carboxy-2-{1-[(3,5-dichlorophenyl)methyl]-1H-imidazol-5-yl}ethyl]amino}-4-methylpentanoic acidN-[(1S)-1-carboxy-3-methylbutyl]-3-[(3,5-dichlorophenyl)methyl]-L-histidineL-HISTIDINE, N-((1S)-1-CARBOXY-3-METHYLBUTYL)-3-((3,5-DICHLOROPHENYL)METHYL)-2(S)-(1(S)-carboxy-2-(3-(3,5-dichlorobenzyl)-3H-imidazol-4-yl)-ethylamino)-4-methylpentanoic acidN-((1S)-1-carboxy-3-methylbutyl)-3-(3,5-dichlorobenzyl)-L-histidineN-((1S)-1-carboxy-3-methylbutyl)-3-((3,5-dichlorophenyl)methyl)-L-histidine(2S)-2-(((1S)-1-carboxy-2-(1-((3,5-dichlorophenyl)methyl)-1H-imidazol-5-yl)ethyl)amino)-4-methylpentanoic acid
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 10
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 527
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- storage temp.
- -20 °C · Store at -20°C
- solubility
- DMSO: soluble
- form
- A solid
- color
- Off-white to light yellow
- InChIKey
- NTCCRGGIJNDEAB-IRXDYDNUSA-N
- SMILES
- C(O)(=O)[C@H](CC1N(CC2=CC(Cl)=CC(Cl)=C2)C=NC=1)N[C@H](C(O)=O)CC(C)C
- FDA UNII
- 4 LD0ZHV25K · 4LD0ZHV25K
- UNSPSC Code
- 51111800 · 51111800
- NACRES
- 77 · NA.77
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H312-H332
- Precautionary statements
- 261 · P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P330-P362-P403+P233-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
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- wgk
- WGK 1
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H312-H332
- Precautionary statements
- P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P330-P362-P403+P233-P501
Chemistry & industry
Applications
UsesMLN-4760 is a potent and selective human ACE2 inhibitor (IC50, 0.44 nM), with excellent selectivity (>5000-fold) versus related enzymes including human testicular ACE (IC50, >100 μM) and bovine carboxypeptidase A (CPDA; IC50, 27 μM).
Additional notes
DefinitionChEBI: MLN-4760 is a L-histidine derivative that is L-histidine in which a hydrogen of the primary amino group is substituted by a (1S)-1-carboxy-3-methylbutyl group and the ring NH group is substituted by a 3,5-dichlorobenzyl group. It is a potent and selective human angiotensin-converting enzyme 2 (ACE2) inhibitor (IC50 = 0.44 nM) which was in clinical development for the treatment of ulcerative colitis. It has a role as an anti-inflammatory agent and an EC 3.4.17.23 (angiotensin-converting enzyme 2) inhibitor. It is a L-histidine derivative, a dichlorobenzene and a L-leucine derivative.
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