N-(3-(3-(9H-Purin-6-yl)pyridin-2-ylamino)-2,4-difluorophenyl)-N,N-dimethylsulfamide

ID: ALA3798256

Chembl Id: CHEMBL3798256

PubChem CID: 118988423

Max Phase: Preclinical

Molecular Formula: C18H16F2N8O2S

Molecular Weight: 446.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)S(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F

Standard InChI:  InChI=1S/C18H16F2N8O2S/c1-28(2)31(29,30)27-12-6-5-11(19)15(13(12)20)26-17-10(4-3-7-21-17)14-16-18(24-8-22-14)25-9-23-16/h3-9,27H,1-2H3,(H,21,26)(H,22,23,24,25)

Standard InChI Key:  DFMZBEXLPWVTSV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3798256

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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

Calculated Properties

Molecular Weight: 446.44

Molecular Weight (Monoisotopic): 446.1085

AlogP: 2.65

#Rotatable Bonds: 6

Polar Surface Area: 128.79

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.83

CX Basic pKa: 3.08

CX LogP: 1.20

CX LogD: 1.20

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.42

Np Likeness Score: -1.34

References

1. Liu L, Lee MR, Kim JL, Whittington DA, Bregman H, Hua Z, Lewis RT, Martin MW, Nishimura N, Potashman M, Yang K, Yi S, Vaida KR, Epstein LF, Babij C, Fernando M, Carnahan J, Norman MH..  (2016)  Purinylpyridinylamino-based DFG-in/αC-helix-out B-Raf inhibitors: Applying mutant versus wild-type B-Raf selectivity indices for compound profiling.,  24  (10): [PMID:27085672] [10.1016/j.bmc.2016.03.055]

Source

Source(1):

• Scientific Literature