ID: ALA3675594

Max Phase: Preclinical

Molecular Formula: C30H30N4O7S2

Molecular Weight: 622.73

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(-c3nc4ccccc4s3)s2)cc1

Standard InChI:  InChI=1S/C30H30N4O7S2/c31-28(40)20(10-15-26(36)37)33-29(41)21(11-16-27(38)39)32-25(35)14-7-17-5-8-18(9-6-17)22-12-13-24(42-22)30-34-19-3-1-2-4-23(19)43-30/h1-6,8-9,12-13,20-21H,7,10-11,14-16H2,(H2,31,40)(H,32,35)(H,33,41)(H,36,37)(H,38,39)/t20-,21-/m0/s1

Standard InChI Key:  ZWXRGJMHGHMUMB-SFTDATJTSA-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: 622.73

Molecular Weight (Monoisotopic): 622.1556

AlogP: 3.81

#Rotatable Bonds: 15

Polar Surface Area: 188.78

Molecular Species: ACID

HBA: 8

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.82

CX Basic pKa: 1.44

CX LogP: 3.06

CX LogD: -3.11

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.13

Np Likeness Score: -0.65

References

1.  (2014)  Pseudodipeptides as MMP inhibitors, 

Source

Source(1):

• BindingDB Database