US8691753, 95 bis

ID: ALA3675605

Chembl Id: CHEMBL3675605

PubChem CID: 69921899

Max Phase: Preclinical

Molecular Formula: C31H33N3O9S

Molecular Weight: 623.68

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)[C@@H](CC(=O)O)Cc1ccc(-c2cc(-c3ccccc3)cs2)cc1

Standard InChI:  InChI=1S/C31H33N3O9S/c32-29(41)23(10-12-26(35)36)33-31(43)24(11-13-27(37)38)34-30(42)21(16-28(39)40)14-18-6-8-20(9-7-18)25-15-22(17-44-25)19-4-2-1-3-5-19/h1-9,15,17,21,23-24H,10-14,16H2,(H2,32,41)(H,33,43)(H,34,42)(H,35,36)(H,37,38)(H,39,40)/t21-,23+,24+/m1/s1

Standard InChI Key:  NIAIEBGBRXKPAO-NHTMILBNSA-N

Alternative Forms

1. Parent:

   

   ALA3675605

   US8691753, 95 bis

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: 623.68

Molecular Weight (Monoisotopic): 623.1938

AlogP: 2.90

#Rotatable Bonds: 17

Polar Surface Area: 213.19

Molecular Species: ACID

HBA: 7

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.70

CX Basic pKa:

CX LogP: 2.21

CX LogD: -6.59

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.13

Np Likeness Score: -0.12

References

1.  (2014)  Pseudodipeptides as MMP inhibitors, 

Source

Source(1):

• BindingDB Database