MMP Inhibitor, 3::Thiophene derivative, compound 36::US8691753, 97

ID: ALA3675606

Chembl Id: CHEMBL3675606

PubChem CID: 50991679

Max Phase: Preclinical

Molecular Formula: C29H31N3O7S

Molecular Weight: 565.65

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C29H31N3O7S/c30-28(38)22(11-14-26(34)35)32-29(39)23(12-15-27(36)37)31-25(33)13-8-18-6-9-20(10-7-18)24-16-21(17-40-24)19-4-2-1-3-5-19/h1-7,9-10,16-17,22-23H,8,11-15H2,(H2,30,38)(H,31,33)(H,32,39)(H,34,35)(H,36,37)/t22-,23+/m1/s1

Standard InChI Key:  MMIHYNVQXYWTFM-PKTZIBPZSA-N

Alternative Forms

1. Parent:

   

   ALA3675606

   MMP Inhibitor, 3

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: 565.65

Molecular Weight (Monoisotopic): 565.1883

AlogP: 3.20

#Rotatable Bonds: 15

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: 3.82

CX Basic pKa:

CX LogP: 2.54

CX LogD: -3.62

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.19

Np Likeness Score: -0.27

References

1.  (2014)  Pseudodipeptides as MMP inhibitors, 

Source

Source(1):

• BindingDB Database