ID: ALA3827680

Max Phase: Preclinical

Molecular Formula: C26H22F6N2O5S

Molecular Weight: 588.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C26H22F6N2O5S/c27-25(28,29)19-12-16(13-20(14-19)26(30,31)32)15-33-23(35)11-10-22(24(36)37)34-40(38,39)21-8-6-18(7-9-21)17-4-2-1-3-5-17/h1-9,12-14,22,34H,10-11,15H2,(H,33,35)(H,36,37)/t22-/m0/s1

Standard InChI Key:  LAWJVQIYGPZMHA-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: 588.53

Molecular Weight (Monoisotopic): 588.1154

AlogP: 5.22

#Rotatable Bonds: 10

Polar Surface Area: 112.57

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.18

CX Basic pKa:

CX LogP: 5.04

CX LogD: 1.59

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.28

Np Likeness Score: -0.92

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