ID: ALA3939013

Max Phase: Preclinical

Molecular Formula: C21H14F3N3O3S

Molecular Weight: 445.42

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C21H14F3N3O3S/c1-11-8-12-13(10-26-21(12)25-9-11)20(28)18-15(23)6-7-16(19(18)24)27-31(29,30)17-5-3-2-4-14(17)22/h2-10,27H,1H3,(H,25,26)

Standard InChI Key:  QKJDWOJNMNLOSO-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: 445.42

Molecular Weight (Monoisotopic): 445.0708

AlogP: 4.32

#Rotatable Bonds: 5

Polar Surface Area: 91.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.68

CX Basic pKa: 3.23

CX LogP: 4.11

CX LogD: 3.95

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.45

Np Likeness Score: -1.47

References

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

Source

Source(1):

• Patent Bioactivity Data