3-(4-methoxyphenyl)-5-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7(4H)-one

ID: ALA1509762

Chembl Id: CHEMBL1509762

PubChem CID: 2810122

Max Phase: Preclinical

Molecular Formula: C20H14F3N3O2

Molecular Weight: 385.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2c(C(F)(F)F)nn3c(O)cc(-c4ccccc4)nc23)cc1

Standard InChI:  InChI=1S/C20H14F3N3O2/c1-28-14-9-7-13(8-10-14)17-18(20(21,22)23)25-26-16(27)11-15(24-19(17)26)12-5-3-2-4-6-12/h2-11,27H,1H3

Standard InChI Key:  OUOCWVJIQIANAH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1509762

   3-(4-methoxyphenyl)-5-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7(4H)-one

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: 385.35

Molecular Weight (Monoisotopic): 385.1038

AlogP: 4.80

#Rotatable Bonds: 3

Polar Surface Area: 59.65

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.04

CX Basic pKa: ┄

CX LogP: 5.23

CX LogD: 5.14

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.55

Np Likeness Score: -1.20

References

1. Mao J, Eoh H, He R, Wang Y, Wan B, Franzblau SG, Crick DC, Kozikowski AP..  (2008)  Structure-activity relationships of compounds targeting mycobacterium tuberculosis 1-deoxy-D-xylulose 5-phosphate synthase.,  18  (19): [PMID:18783951] [10.1016/j.bmcl.2008.08.034]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays