Mln-4760
(2S)-2-[[(1S)-1-carboxy-2-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
Molecular Identity
Mln-4760
(2S)-2-[[(1S)-1-carboxy-2-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
PubChem CID: 448281
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.
2D Structure
Properties
C19H23Cl2N3O4
Molecular Formula
428.30
Molecular Weight
g/mol
427.1066
Exact Mass
Da
1.4
XLogP
Drug-like (Lipinski: < 5)
104
TPSA
Good oral absorption (< 140 A²)
3
H-Bond Donors
6
H-Bond Acceptors
527
Complexity
SMILES
Canonical SMILES
SMILES: CC(C)CC(C(=O)O)NC(CC1=CN=CN1CC2=CC(=CC(=C2)Cl)Cl)C(=O)OIsomeric SMILES
SMILES: CC(C)C[C@@H](C(=O)O)N[C@@H](CC1=CN=CN1CC2=CC(=CC(=C2)Cl)Cl)C(=O)OSynonyms(20)
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:166834DTXSID70184609N-[(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-histidine
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Mln-4760
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