SID22414487

ID: ALA3198805

Chembl Id: CHEMBL3198805

PubChem CID: 135401440

Max Phase: Preclinical

Molecular Formula: C14H12BrN3O2

Molecular Weight: 334.17

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(N/N=C/c1cc(Br)ccc1O)Nc1ccccc1

Standard InChI:  InChI=1S/C14H12BrN3O2/c15-11-6-7-13(19)10(8-11)9-16-18-14(20)17-12-4-2-1-3-5-12/h1-9,19H,(H2,17,18,20)/b16-9+

Standard InChI Key:  DOAJNHUFWUGQRR-CXUHLZMHSA-N

Alternative Forms

1. Parent:

   

   ALA3198805

   ---

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: 334.17

Molecular Weight (Monoisotopic): 333.0113

AlogP: 3.31

#Rotatable Bonds: 3

Polar Surface Area: 73.72

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.33

CX Basic pKa: 0.44

CX LogP: 3.48

CX LogD: 3.43

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.60

Np Likeness Score: -1.57

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays