ID: ALA4763004

Max Phase: Preclinical

Molecular Formula: C31H35ClN4O6

Molecular Weight: 595.10

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)N[C@@H](COCc1ccccc1)C(=O)N[C@H](CCc1ccccc1)C(=O)N[C@H](Cc1cccc(Cl)c1)C(=O)NO

Standard InChI:  InChI=1S/C31H35ClN4O6/c1-21(37)33-28(20-42-19-23-11-6-3-7-12-23)30(39)34-26(16-15-22-9-4-2-5-10-22)29(38)35-27(31(40)36-41)18-24-13-8-14-25(32)17-24/h2-14,17,26-28,41H,15-16,18-20H2,1H3,(H,33,37)(H,34,39)(H,35,38)(H,36,40)/t26-,27-,28+/m1/s1

Standard InChI Key:  FGYVDHVFMVTUIU-FCEKVYKBSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 595.10

Molecular Weight (Monoisotopic): 594.2245

AlogP: 2.71

#Rotatable Bonds: 15

Polar Surface Area: 145.86

Molecular Species: NEUTRAL

HBA: 6

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.72

CX Basic pKa:

CX LogP: 3.04

CX LogD: 3.02

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.14

Np Likeness Score: -0.25

References

1. Baggio C,Velazquez JV,Fragai M,Nordgren TM,Pellecchia M.  (2020)  Therapeutic Targeting of MMP-12 for the Treatment of Chronic Obstructive Pulmonary Disease.,  63  (21): [PMID:33107733] [10.1021/acs.jmedchem.0c01285]

Source

Source(1):

• Scientific Literature