ID: ALA3675599

Max Phase: Preclinical

Molecular Formula: C28H29N3O7S

Molecular Weight: 551.62

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C28H29N3O7S/c29-27(37)22(15-26(35)36)31-28(38)21(11-13-25(33)34)30-24(32)12-8-17-6-9-19(10-7-17)23-14-20(16-39-23)18-4-2-1-3-5-18/h1-7,9-10,14,16,21-22H,8,11-13,15H2,(H2,29,37)(H,30,32)(H,31,38)(H,33,34)(H,35,36)/t21-,22-/m0/s1

Standard InChI Key:  UUDTVMMARAFNKG-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: 551.62

Molecular Weight (Monoisotopic): 551.1726

AlogP: 2.81

#Rotatable Bonds: 14

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: 3.59

CX Basic pKa:

CX LogP: 2.25

CX LogD: -4.09

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.20

Np Likeness Score: -0.21

References

1.  (2014)  Pseudodipeptides as MMP inhibitors, 

Source

Source(1):

• BindingDB Database