ID: ALA3675575

Max Phase: Preclinical

Molecular Formula: C30H31N3O7

Molecular Weight: 545.59

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C30H31N3O7/c31-29(39)24(15-17-27(35)36)33-30(40)25(18-28(37)38)32-26(34)16-8-19-6-9-21(10-7-19)23-13-11-22(12-14-23)20-4-2-1-3-5-20/h1-7,9-14,24-25H,8,15-18H2,(H2,31,39)(H,32,34)(H,33,40)(H,35,36)(H,37,38)/t24-,25-/m0/s1

Standard InChI Key:  BICNEVCTASLTLM-DQEYMECFSA-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: 545.59

Molecular Weight (Monoisotopic): 545.2162

AlogP: 2.75

#Rotatable Bonds: 14

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: 3.58

CX Basic pKa:

CX LogP: 2.48

CX LogD: -3.87

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.21

Np Likeness Score: 0.02

References

1.  (2014)  Pseudodipeptides as MMP inhibitors, 

Source

Source(1):

• BindingDB Database