US8691753, 52

ID: ALA3675554

Chembl Id: CHEMBL3675554

PubChem CID: 50992327

Max Phase: Preclinical

Molecular Formula: C28H28N2O6

Molecular Weight: 488.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)CC[C@H](NC(=O)CCc1ccc(-c2ccccc2)cc1)C(=O)Nc1cccc(CC(=O)O)c1

Standard InChI:  InChI=1S/C28H28N2O6/c31-25(15-11-19-9-12-22(13-10-19)21-6-2-1-3-7-21)30-24(14-16-26(32)33)28(36)29-23-8-4-5-20(17-23)18-27(34)35/h1-10,12-13,17,24H,11,14-16,18H2,(H,29,36)(H,30,31)(H,32,33)(H,34,35)/t24-/m0/s1

Standard InChI Key:  SJWYFGLDVUQIEF-DEOSSOPVSA-N

Alternative Forms

1. Parent:

   

   ALA3675554

   (4S)-5-[3-(carboxymethyl)anilino]-5-oxo-4-[3-(4-phenylphenyl)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: 488.54

Molecular Weight (Monoisotopic): 488.1947

AlogP: 3.90

#Rotatable Bonds: 12

Polar Surface Area: 132.80

Molecular Species: ACID

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.75

CX Basic pKa:

CX LogP: 3.89

CX LogD: -2.37

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.31

Np Likeness Score: -0.44

References

1.  (2014)  Pseudodipeptides as MMP inhibitors, 

Source

Source(1):

• BindingDB Database