US8691753, 62

ID: ALA3675564

Chembl Id: CHEMBL3675564

PubChem CID: 50991140

Max Phase: Preclinical

Molecular Formula: C31H34N4O6

Molecular Weight: 558.64

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C31H34N4O6/c32-27(36)17-15-25(30(33)40)35-31(41)26(16-19-29(38)39)34-28(37)18-8-20-6-9-22(10-7-20)24-13-11-23(12-14-24)21-4-2-1-3-5-21/h1-7,9-14,25-26H,8,15-19H2,(H2,32,36)(H2,33,40)(H,34,37)(H,35,41)(H,38,39)/t25-,26-/m0/s1

Standard InChI Key:  RIICMTINBCLPOY-UIOOFZCWSA-N

Alternative Forms

1. Parent:

   

   ALA3675564

   (4S)-5-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-5-oxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]pentanoic 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: 558.64

Molecular Weight (Monoisotopic): 558.2478

AlogP: 2.54

#Rotatable Bonds: 15

Polar Surface Area: 181.68

Molecular Species: ACID

HBA: 5

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.19

CX Basic pKa:

CX LogP: 1.96

CX LogD: -1.08

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.19

Np Likeness Score: -0.09

References

1.  (2014)  Pseudodipeptides as MMP inhibitors, 

Source

Source(1):

• BindingDB Database