2-((1H-Indol-5-yl)amino)-6-((2,4-difluorophenyl)sulfonyl)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one

ID: ALA3745885

Chembl Id: CHEMBL3745885

Cas Number: 1312471-39-8

PubChem CID: 67240318

Max Phase: Preclinical

Molecular Formula: C22H15F2N5O3S

Molecular Weight: 467.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c(=O)c(S(=O)(=O)c2ccc(F)cc2F)cc2cnc(Nc3ccc4[nH]ccc4c3)nc21

Standard InChI:  InChI=1S/C22H15F2N5O3S/c1-29-20-13(9-19(21(29)30)33(31,32)18-5-2-14(23)10-16(18)24)11-26-22(28-20)27-15-3-4-17-12(8-15)6-7-25-17/h2-11,25H,1H3,(H,26,27,28)

Standard InChI Key:  ZEHBZHZMQSHZFI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3745885

   CID 67240318

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: 467.46

Molecular Weight (Monoisotopic): 467.0864

AlogP: 3.66

#Rotatable Bonds: 4

Polar Surface Area: 109.74

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.68

CX Basic pKa: 0.65

CX LogP: 3.65

CX LogD: 3.65

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.39

Np Likeness Score: -1.48

References

1. Reddy MV, Akula B, Jatiani S, Vasquez-Del Carpio R, Billa VK, Mallireddigari MR, Cosenza SC, Venkata Subbaiah DR, Bharathi EV, Pallela VR, Ramkumar P, Jain R, Aggarwal AK, Reddy EP..  (2016)  Discovery of 2-(1H-indol-5-ylamino)-6-(2,4-difluorophenylsulfonyl)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one (7ao) as a potent selective inhibitor of Polo like kinase 2 (PLK2).,  24  (4): [PMID:26762835] [10.1016/j.bmc.2015.11.045]

Source

Source(1):

• Scientific Literature