ID: ALA4780646

Max Phase: Preclinical

Molecular Formula: C32H35N5O5

Molecular Weight: 569.66

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NO

Standard InChI:  InChI=1S/C32H35N5O5/c1-21(38)34-29(19-24-20-33-26-15-9-8-14-25(24)26)31(40)35-27(17-16-22-10-4-2-5-11-22)30(39)36-28(32(41)37-42)18-23-12-6-3-7-13-23/h2-15,20,27-29,33,42H,16-19H2,1H3,(H,34,38)(H,35,40)(H,36,39)(H,37,41)/t27-,28-,29+/m1/s1

Standard InChI Key:  PGIMJXVXZNOYGC-NLDZOOGBSA-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: 569.66

Molecular Weight (Monoisotopic): 569.2638

AlogP: 2.57

#Rotatable Bonds: 13

Polar Surface Area: 152.42

Molecular Species: NEUTRAL

HBA: 5

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.72

CX Basic pKa:

CX LogP: 2.87

CX LogD: 2.85

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.11

Np Likeness Score: 0.02

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