ID: ALA3941703

Max Phase: Preclinical

Molecular Formula: C21H11F3N4O3S

Molecular Weight: 456.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1cnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4ccccc4F)c3F)c2c1

Standard InChI:  InChI=1S/C21H11F3N4O3S/c22-14-3-1-2-4-17(14)32(30,31)28-16-6-5-15(23)18(19(16)24)20(29)13-10-27-21-12(13)7-11(8-25)9-26-21/h1-7,9-10,28H,(H,26,27)

Standard InChI Key:  GJXLXHVXNBAYQU-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: 456.40

Molecular Weight (Monoisotopic): 456.0504

AlogP: 3.88

#Rotatable Bonds: 5

Polar Surface Area: 115.71

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.68

CX Basic pKa:

CX LogP: 3.45

CX LogD: 3.30

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.44

Np Likeness Score: -1.69

References

1.  (2012)  Compounds and methods for kinase modulation, and indications thereof, 

Source

Source(1):

• Patent Bioactivity Data