SID24395102

ID: ALA1413003

Chembl Id: CHEMBL1413003

PubChem CID: 16017227

Max Phase: Preclinical

Molecular Formula: C20H20F3N5O2

Molecular Weight: 419.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nn(CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(=O)c2cccn12

Standard InChI:  InChI=1S/C20H20F3N5O2/c1-14-24-28(19(30)17-6-3-7-27(14)17)13-18(29)26-10-8-25(9-11-26)16-5-2-4-15(12-16)20(21,22)23/h2-7,12H,8-11,13H2,1H3

Standard InChI Key:  WWGZBDTYHURSAZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1413003

   4-Methyl-2-(2-oxo-2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-YL}ethyl)-1H,2H-pyrrolo[1,2-D][1,2,4]triazin-1-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: 419.41

Molecular Weight (Monoisotopic): 419.1569

AlogP: 2.17

#Rotatable Bonds: 3

Polar Surface Area: 62.85

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.82

CX LogP: 1.71

CX LogD: 1.71

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.65

Np Likeness Score: -2.19

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays