ID: ALA3675593

Max Phase: Preclinical

Molecular Formula: C29H31N3O7S

Molecular Weight: 565.65

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)s2)cc1

Standard InChI:  InChI=1S/C29H31N3O7S/c30-28(38)21(11-16-26(34)35)32-29(39)22(12-17-27(36)37)31-25(33)15-8-18-6-9-20(10-7-18)24-14-13-23(40-24)19-4-2-1-3-5-19/h1-7,9-10,13-14,21-22H,8,11-12,15-17H2,(H2,30,38)(H,31,33)(H,32,39)(H,34,35)(H,36,37)/t21-,22-/m0/s1

Standard InChI Key:  QFGALMYSDQBVRH-VXKWHMMOSA-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: 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: -3.63

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.19

Np Likeness Score: -0.17

References

1.  (2014)  Pseudodipeptides as MMP inhibitors, 

Source

Source(1):

• BindingDB Database