SID49737199

ID: ALA1393902

Chembl Id: CHEMBL1393902

PubChem CID: 20953558

Max Phase: Preclinical

Molecular Formula: C22H19N5O4

Molecular Weight: 417.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cc3c(=O)n(CC(=O)Nc4ccc(C(C)=O)cc4)ncn3n2)cc1

Standard InChI:  InChI=1S/C22H19N5O4/c1-14(28)15-3-7-17(8-4-15)24-21(29)12-26-22(30)20-11-19(25-27(20)13-23-26)16-5-9-18(31-2)10-6-16/h3-11,13H,12H2,1-2H3,(H,24,29)

Standard InChI Key:  FTINFYXGSLAWGA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1393902

   N-(4-acetylphenyl)-2-[4-keto-2-(4-methoxyphenyl)pyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide

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: 417.43

Molecular Weight (Monoisotopic): 417.1437

AlogP: 2.41

#Rotatable Bonds: 6

Polar Surface Area: 107.59

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.67

CX Basic pKa: ┄

CX LogP: 1.40

CX LogD: 1.40

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.48

Np Likeness Score: -1.92

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays