ID: ALA3827306

Max Phase: Preclinical

Molecular Formula: C20H24N2O5S

Molecular Weight: 404.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCNC(=O)CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O

Standard InChI:  InChI=1S/C20H24N2O5S/c1-2-14-21-19(23)13-12-18(20(24)25)22-28(26,27)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-11,18,22H,2,12-14H2,1H3,(H,21,23)(H,24,25)/t18-/m0/s1

Standard InChI Key:  NGVKQXNJLILPFW-SFHVURJKSA-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: 404.49

Molecular Weight (Monoisotopic): 404.1406

AlogP: 2.39

#Rotatable Bonds: 10

Polar Surface Area: 112.57

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.44

CX Basic pKa:

CX LogP: 2.44

CX LogD: -0.95

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.56

Np Likeness Score: -0.86

References

1. Adhikari N, Halder AK, Mallick S, Saha A, Saha KD, Jha T..  (2016)  Robust design of some selective matrix metalloproteinase-2 inhibitors over matrix metalloproteinase-9 through in silico/fragment-based lead identification and de novo lead modification: Syntheses and biological assays.,  24  (18): [PMID:27452283] [10.1016/j.bmc.2016.07.023]

Source

Source(1):

• Scientific Literature