ID: ALA1808262

Max Phase: Preclinical

Molecular Formula: C31H28F3N7O3S2

Molecular Weight: 667.74

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(Nc3ccc(N4CCOCC4)nc3)n2)s1

Standard InChI:  InChI=1S/C31H28F3N7O3S2/c1-18(2)30-39-27(20-5-3-8-23(26(20)34)40-46(42,43)29-21(32)6-4-7-22(29)33)28(45-30)24-11-12-35-31(38-24)37-19-9-10-25(36-17-19)41-13-15-44-16-14-41/h3-12,17-18,40H,13-16H2,1-2H3,(H,35,37,38)

Standard InChI Key:  AEUDFMRQSRTMSH-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: 667.74

Molecular Weight (Monoisotopic): 667.1647

AlogP: 6.58

#Rotatable Bonds: 9

Polar Surface Area: 122.23

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.20

CX Basic pKa: 6.14

CX LogP: 6.18

CX LogD: 6.05

Aromatic Rings: 5

Heavy Atoms: 46

QED Weighted: 0.18

Np Likeness Score: -1.85

References

1. Stellwagen JC, Adjabeng GM, Arnone MR, Dickerson SH, Han C, Hornberger KR, King AJ, Mook RA, Petrov KG, Rheault TR, Rominger CM, Rossanese OW, Smitheman KN, Waterson AG, Uehling DE..  (2011)  Development of potent B-RafV600E inhibitors containing an arylsulfonamide headgroup.,  21  (15): [PMID:21733693] [10.1016/j.bmcl.2011.06.021]

2. Rheault TR, Stellwagen JC, Adjabeng GM, Hornberger KR, Petrov KG, Waterson AG, Dickerson SH, Mook RA, Laquerre SG, King AJ, Rossanese OW, Arnone MR, Smitheman KN, Kane-Carson LS, Han C, Moorthy GS, Moss KG, Uehling DE..  (2013)  Discovery of Dabrafenib: A Selective Inhibitor of Raf Kinases with Antitumor Activity against B-Raf-Driven Tumors.,  4  (3): [PMID:24900673] [10.1021/ml4000063]

3. Simon Townson and Suzanne Gokool. GlaxoSmithKline Published Kinase Inhibitor Set 2 Onchocerca lienalis Screening Data,  [10.6019/CHEMBL3988181]

4. Wells CI, Kapadia NR, Couñago RM, Drewry DH..  (2018)  In depth analysis of kinase cross screening data to identify chemical starting points for inhibition of the Nek family of kinases.,  9  (1): [PMID:30108900] [10.1039/C7MD00510E]

Source

Source(2):

• Scientific Literature
• Published Kinase Inhibitor Set 2