ID: ALA3827073

Max Phase: Preclinical

Molecular Formula: C24H24N2O5S

Molecular Weight: 452.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O)NCc1ccccc1

Standard InChI:  InChI=1S/C24H24N2O5S/c27-23(25-17-18-7-3-1-4-8-18)16-15-22(24(28)29)26-32(30,31)21-13-11-20(12-14-21)19-9-5-2-6-10-19/h1-14,22,26H,15-17H2,(H,25,27)(H,28,29)/t22-/m0/s1

Standard InChI Key:  YNSXKATXVIZKSB-QFIPXVFZSA-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: 452.53

Molecular Weight (Monoisotopic): 452.1406

AlogP: 3.18

#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: 3.35

CX Basic pKa:

CX LogP: 3.28

CX LogD: -0.13

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.44

Np Likeness Score: -0.80

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