(S)-2-((S)-1-((S)-2-(biphenyl-4-yl)-1-carboxyethylamino)-5-methyl-1-oxohexan-2-ylamino)-4-phenylbutanoic acid

ID: ALA1778526

Chembl Id: CHEMBL1778526

PubChem CID: 54584674

Max Phase: Preclinical

Molecular Formula: C32H38N2O5

Molecular Weight: 530.67

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)CC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O

Standard InChI:  InChI=1S/C32H38N2O5/c1-22(2)13-19-27(33-28(31(36)37)20-16-23-9-5-3-6-10-23)30(35)34-29(32(38)39)21-24-14-17-26(18-15-24)25-11-7-4-8-12-25/h3-12,14-15,17-18,22,27-29,33H,13,16,19-21H2,1-2H3,(H,34,35)(H,36,37)(H,38,39)/t27-,28-,29-/m0/s1

Standard InChI Key:  VSYYVORPLMQOJQ-AWCRTANDSA-N

Alternative Forms

1. Parent:

   

   ALA1778526

   (S)-2-((S)-1-((S)-2-(biphenyl-4-yl)-1-carboxyethylamino)-5-methyl-1-oxohexan-2-ylamino)-4-phenylbutanoic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 530.67

Molecular Weight (Monoisotopic): 530.2781

AlogP: 4.95

#Rotatable Bonds: 15

Polar Surface Area: 115.73

Molecular Species: ACID

HBA: 4

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.23

CX Basic pKa: 8.14

CX LogP: 3.72

CX LogD: 0.83

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.22

Np Likeness Score: 0.11

References

1. Glossop MS, Bazin RJ, Dack KN, Fox DN, MacDonald GA, Mills M, Owen DR, Phillips C, Reeves KA, Ringer TJ, Strang RS, Watson CA..  (2011)  Synthesis and evaluation of heteroarylalanine diacids as potent and selective neutral endopeptidase inhibitors.,  21  (11): [PMID:21515054] [10.1016/j.bmcl.2011.03.109]

Source

Source(1):

• Scientific Literature