US8691753, 78

ID: ALA3675579

Chembl Id: CHEMBL3675579

PubChem CID: 50991332

Max Phase: Preclinical

Molecular Formula: C29H31N3O6

Molecular Weight: 517.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)CCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1

Standard InChI:  InChI=1S/C29H31N3O6/c30-28(37)24(15-17-27(35)36)32-29(38)25(18-33)31-26(34)16-8-19-6-9-21(10-7-19)23-13-11-22(12-14-23)20-4-2-1-3-5-20/h1-7,9-14,24-25,33H,8,15-18H2,(H2,30,37)(H,31,34)(H,32,38)(H,35,36)/t24-,25-/m0/s1

Standard InChI Key:  KAUWQENTXQTKQG-DQEYMECFSA-N

Alternative Forms

1. Parent:

   

   ALA3675579

   (4S)-5-amino-4-[[(2S)-3-hydroxy-2-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]propanoyl]amino]-5-oxopentanoic 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: 517.58

Molecular Weight (Monoisotopic): 517.2213

AlogP: 2.27

#Rotatable Bonds: 13

Polar Surface Area: 158.82

Molecular Species: ACID

HBA: 5

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.95

CX Basic pKa:

CX LogP: 2.07

CX LogD: -1.12

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.23

Np Likeness Score: 0.04

References

1.  (2014)  Pseudodipeptides as MMP inhibitors, 

Source

Source(1):

• BindingDB Database