ID: ALA3931676

Max Phase: Preclinical

Molecular Formula: C21H13FN4O3S

Molecular Weight: 420.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1cnc2[nH]cc(C(=O)c3cccc(NS(=O)(=O)c4ccccc4)c3F)c2c1

Standard InChI:  InChI=1S/C21H13FN4O3S/c22-19-15(20(27)17-12-25-21-16(17)9-13(10-23)11-24-21)7-4-8-18(19)26-30(28,29)14-5-2-1-3-6-14/h1-9,11-12,26H,(H,24,25)

Standard InChI Key:  RXTJGSUALHRESK-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: 420.43

Molecular Weight (Monoisotopic): 420.0692

AlogP: 3.61

#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: 8.41

CX Basic pKa:

CX LogP: 3.17

CX LogD: 3.13

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.48

Np Likeness Score: -1.56

References

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

Source

Source(1):

• Patent Bioactivity Data