ID: ALA3977421

Max Phase: Preclinical

Molecular Formula: C20H14F2N4O3S

Molecular Weight: 428.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4cccnc4)c3F)c2c1

Standard InChI:  InChI=1S/C20H14F2N4O3S/c1-11-7-13-14(10-25-20(13)24-8-11)19(27)17-15(21)4-5-16(18(17)22)26-30(28,29)12-3-2-6-23-9-12/h2-10,26H,1H3,(H,24,25)

Standard InChI Key:  UPHZYLHTKYNCFG-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: 428.42

Molecular Weight (Monoisotopic): 428.0755

AlogP: 3.58

#Rotatable Bonds: 5

Polar Surface Area: 104.81

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.96

CX Basic pKa: 3.24

CX LogP: 2.75

CX LogD: 2.66

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.47

Np Likeness Score: -1.52

References

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

Source

Source(1):

• Patent Bioactivity Data