2,6-difluoro-N-(3-(5-(2-(3-(methylsulfonyl)phenylamino)pyrimidin-4-yl)-2-morpholinothiazol-4-yl)phenyl)benzenesulfonamide

ID: ALA3628627

Chembl Id: CHEMBL3628627

PubChem CID: 91971264

Max Phase: Preclinical

Molecular Formula: C30H26F2N6O5S3

Molecular Weight: 684.77

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)c1cccc(Nc2nccc(-c3sc(N4CCOCC4)nc3-c3cccc(NS(=O)(=O)c4c(F)cccc4F)c3)n2)c1

Standard InChI:  InChI=1S/C30H26F2N6O5S3/c1-45(39,40)22-8-3-6-20(18-22)34-29-33-12-11-25(35-29)27-26(36-30(44-27)38-13-15-43-16-14-38)19-5-2-7-21(17-19)37-46(41,42)28-23(31)9-4-10-24(28)32/h2-12,17-18,37H,13-16H2,1H3,(H,33,34,35)

Standard InChI Key:  POWKQVBMRCSBOT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3628627

   2,6-Bis(Fluoranyl)-N-[3-[5-[2-[(3-Methylsulfonylphenyl)amino]pyrimidin-4-Yl]-2-Morpholin-4-Yl-1,3-Thiazol-4-Yl]phenyl]benzenesulfonamide

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: 684.77

Molecular Weight (Monoisotopic): 684.1095

AlogP: 5.33

#Rotatable Bonds: 9

Polar Surface Area: 143.48

Molecular Species: ACID

HBA: 11

HBD: 2

#RO5 Violations: 3

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 5.92

CX Basic pKa: 1.43

CX LogP: 5.08

CX LogD: 4.23

Aromatic Rings: 5

Heavy Atoms: 46

QED Weighted: 0.21

Np Likeness Score: -1.94

References

1. Charnley AK, Convery MA, Lakdawala Shah A, Jones E, Hardwicke P, Bridges A, Ouellette M, Totoritis R, Schwartz B, King BW, Wisnoski DD, Kang J, Eidam PM, Votta BJ, Gough PJ, Marquis RW, Bertin J, Casillas L..  (2015)  Crystal structures of human RIP2 kinase catalytic domain complexed with ATP-competitive inhibitors: Foundations for understanding inhibitor selectivity.,  23  (21): [PMID:26455654] [10.1016/j.bmc.2015.09.038]

Source

Source(1):

• Scientific Literature