ID: ALA3957835

Max Phase: Preclinical

Molecular Formula: C21H13F4N3O4S

Molecular Weight: 479.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4cc(F)ccc4F)c3F)c2c1

Standard InChI:  InChI=1S/C21H13F4N3O4S/c1-32-11-7-12-13(9-27-21(12)26-8-11)20(29)18-15(24)4-5-16(19(18)25)28-33(30,31)17-6-10(22)2-3-14(17)23/h2-9,28H,1H3,(H,26,27)

Standard InChI Key:  SRMZOPUXPACFMD-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: 479.41

Molecular Weight (Monoisotopic): 479.0563

AlogP: 4.16

#Rotatable Bonds: 6

Polar Surface Area: 101.15

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.55

CX Basic pKa: 2.09

CX LogP: 3.58

CX LogD: 3.38

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.32

Np Likeness Score: -1.41

References

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

Source

Source(1):

• Patent Bioactivity Data