US8691753, 103

ID: ALA3675601

Chembl Id: CHEMBL3675601

PubChem CID: 50991768

Max Phase: Preclinical

Molecular Formula: C30H33N3O7S

Molecular Weight: 579.68

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC(=O)[C@H](CCCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1

Standard InChI:  InChI=1S/C30H33N3O7S/c31-29(39)23(7-4-8-27(35)36)33-30(40)24(14-16-28(37)38)32-26(34)15-11-19-9-12-21(13-10-19)25-17-22(18-41-25)20-5-2-1-3-6-20/h1-3,5-6,9-10,12-13,17-18,23-24H,4,7-8,11,14-16H2,(H2,31,39)(H,32,34)(H,33,40)(H,35,36)(H,37,38)/t23-,24-/m0/s1

Standard InChI Key:  BLDFRIYOIZRRJI-ZEQRLZLVSA-N

Alternative Forms

1. Parent:

   

   ALA3675601

   (5S)-6-amino-5-[[(2S)-4-carboxy-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]butanoyl]amino]-6-oxohexanoic 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: 579.68

Molecular Weight (Monoisotopic): 579.2039

AlogP: 3.59

#Rotatable Bonds: 16

Polar Surface Area: 175.89

Molecular Species: ACID

HBA: 6

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.88

CX Basic pKa:

CX LogP: 2.99

CX LogD: -3.11

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.17

Np Likeness Score: -0.17

References

1.  (2014)  Pseudodipeptides as MMP inhibitors, 

Source

Source(1):

• BindingDB Database