SID14721502

ID: ALA1545965

Chembl Id: CHEMBL1545965

Cas Number: 436086-85-0

PubChem CID: 784160

Max Phase: Preclinical

Molecular Formula: C14H10N4O

Molecular Weight: 250.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1ccc2oc(-c3ccc4[nH]cnc4c3)nc2c1

Standard InChI:  InChI=1S/C14H10N4O/c15-9-2-4-13-12(6-9)18-14(19-13)8-1-3-10-11(5-8)17-7-16-10/h1-7H,15H2,(H,16,17)

Standard InChI Key:  ZGDMZBQVYDRREE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1545965

   2-(1H-Benzoimidazol-5-yl)-benzooxazol-5-ylamine

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: 250.26

Molecular Weight (Monoisotopic): 250.0855

AlogP: 2.95

#Rotatable Bonds: 1

Polar Surface Area: 80.73

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.57

CX Basic pKa: 5.49

CX LogP: 1.80

CX LogD: 1.80

Aromatic Rings: 4

Heavy Atoms: 19

QED Weighted: 0.51

Np Likeness Score: -1.39

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays