ID: ALA3675563

Max Phase: Preclinical

Molecular Formula: C31H33N3O7

Molecular Weight: 559.62

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C31H33N3O7/c32-30(40)25(15-18-28(36)37)34-31(41)26(16-19-29(38)39)33-27(35)17-8-20-6-9-22(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,(H2,32,40)(H,33,35)(H,34,41)(H,36,37)(H,38,39)/t25-,26-/m0/s1

Standard InChI Key:  MXFJZXDWWXHXMV-UIOOFZCWSA-N

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

Properties

Molecular Weight: 559.62

Molecular Weight (Monoisotopic): 559.2319

AlogP: 3.14

#Rotatable Bonds: 15

Polar Surface Area: 175.89

Molecular Species: ACID

HBA: 5

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.83

CX Basic pKa:

CX LogP: 2.76

CX LogD: -3.39

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.19

Np Likeness Score: -0.07

References

1.  (2014)  Pseudodipeptides as MMP inhibitors, 

Source

Source(1):

• BindingDB Database