ID: ALA3968167

Max Phase: Preclinical

Molecular Formula: C19H11ClF2N4O3S

Molecular Weight: 448.84

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(c1c(F)ccc(NS(=O)(=O)c2cccnc2)c1F)c1c[nH]c2ncc(Cl)cc12

Standard InChI:  InChI=1S/C19H11ClF2N4O3S/c20-10-6-12-13(9-25-19(12)24-7-10)18(27)16-14(21)3-4-15(17(16)22)26-30(28,29)11-2-1-5-23-8-11/h1-9,26H,(H,24,25)

Standard InChI Key:  WTYQLNXQUJJGMD-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: 448.84

Molecular Weight (Monoisotopic): 448.0208

AlogP: 3.92

#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: 1.24

CX LogP: 2.84

CX LogD: 2.75

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.45

Np Likeness Score: -1.74

References

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

Source

Source(1):

• Patent Bioactivity Data