ID: ALA3218627

Max Phase: Preclinical

Molecular Formula: C24H28N4O4S

Molecular Weight: 468.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC(C)C4)cc3)[nH]n2)c(O)c1C

Standard InChI:  InChI=1S/C24H28N4O4S/c1-15-5-4-12-28(14-15)33(31,32)19-9-7-18(8-10-19)25-24(30)22-13-21(26-27-22)20-11-6-16(2)17(3)23(20)29/h6-11,13,15,29H,4-5,12,14H2,1-3H3,(H,25,30)(H,26,27)

Standard InChI Key:  QLXWLYOBRNPVNZ-UHFFFAOYSA-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: 468.58

Molecular Weight (Monoisotopic): 468.1831

AlogP: 4.07

#Rotatable Bonds: 5

Polar Surface Area: 115.39

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.82

CX Basic pKa: 1.17

CX LogP: 4.31

CX LogD: 4.30

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.52

Np Likeness Score: -1.73

References

1. Ferri N, Bernini SK, Corsini A, Clerici F, Erba E, Stragliotto S, Contini A.  (2013)  3-Aryl-N-aminoylsulfonylphenyl-1H-pyrazole-5-carboxamides: a new class of selective Rac inhibitors,  4  (3): [10.1039/C2MD20328F]

Source

Source(1):

• Scientific Literature