SID17511259

ID: ALA1308170

Chembl Id: CHEMBL1308170

PubChem CID: 135517023

Max Phase: Preclinical

Molecular Formula: C20H17N3O2

Molecular Weight: 331.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)N1C(=O)/C(=C\c2nc(O)c3ccccc3n2)c2ccccc21

Standard InChI:  InChI=1S/C20H17N3O2/c1-12(2)23-17-10-6-4-7-13(17)15(20(23)25)11-18-21-16-9-5-3-8-14(16)19(24)22-18/h3-12H,1-2H3,(H,21,22,24)/b15-11-

Standard InChI Key:  XDTYJOWCVORNRC-PTNGSMBKSA-N

Alternative Forms

1. Parent:

   

   ALA1308170

   ---

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: 331.38

Molecular Weight (Monoisotopic): 331.1321

AlogP: 3.63

#Rotatable Bonds: 2

Polar Surface Area: 66.32

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.73

CX Basic pKa: 0.79

CX LogP: 4.54

CX LogD: 4.54

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.73

Np Likeness Score: -0.79

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays