ID: ALA4788685

Max Phase: Preclinical

Molecular Formula: C36H38N4O6

Molecular Weight: 622.72

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)N[C@@H](COCc1ccccc1)C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NO

Standard InChI:  InChI=1S/C36H38N4O6/c1-25(41)37-33(24-46-23-28-13-7-3-8-14-28)35(43)38-31(22-27-17-19-30(20-18-27)29-15-9-4-10-16-29)34(42)39-32(36(44)40-45)21-26-11-5-2-6-12-26/h2-20,31-33,45H,21-24H2,1H3,(H,37,41)(H,38,43)(H,39,42)(H,40,44)/t31-,32-,33+/m1/s1

Standard InChI Key:  SHSDQFOQWYURNO-SLGZMBILSA-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: 622.72

Molecular Weight (Monoisotopic): 622.2791

AlogP: 3.34

#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: 3.64

CX LogD: 3.62

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.10

Np Likeness Score: -0.13

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