SID14745934

ID: ALA1433093

Chembl Id: CHEMBL1433093

Max Phase: Preclinical

Molecular Formula: C19H15N5O2

Molecular Weight: 345.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(N2C(=O)/C(=C/Nn3cnnc3)c3ccccc3C2=O)cc1

Standard InChI:  InChI=1S/C19H15N5O2/c1-13-6-8-14(9-7-13)24-18(25)16-5-3-2-4-15(16)17(19(24)26)10-22-23-11-20-21-12-23/h2-12,22H,1H3/b17-10+

Standard InChI Key:  GBMMWRTXIFFINJ-LICLKQGHSA-N

Alternative Forms

1. Parent:

   

   ALA1433093

   ---

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: 345.36

Molecular Weight (Monoisotopic): 345.1226

AlogP: 2.36

#Rotatable Bonds: 3

Polar Surface Area: 80.12

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.52

CX LogP: 1.21

CX LogD: 1.21

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.58

Np Likeness Score: -1.46

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays