SID85147380

ID: ALA1476029

Chembl Id: CHEMBL1476029

Max Phase: Preclinical

Molecular Formula: C17H15N3O2

Molecular Weight: 293.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CCn1c(O)c(N=Nc2ccccc2O)c2ccccc21

Standard InChI:  InChI=1S/C17H15N3O2/c1-2-11-20-14-9-5-3-7-12(14)16(17(20)22)19-18-13-8-4-6-10-15(13)21/h2-10,21-22H,1,11H2

Standard InChI Key:  BGWLQENWEYEDFQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1476029

   ---

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: 293.33

Molecular Weight (Monoisotopic): 293.1164

AlogP: 4.65

#Rotatable Bonds: 4

Polar Surface Area: 70.11

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.52

CX Basic pKa: ┄

CX LogP: 4.91

CX LogD: 4.91

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.54

Np Likeness Score: -0.74

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays