SID17414475

ID: ALA3198813

Chembl Id: CHEMBL3198813

PubChem CID: 5334993

Max Phase: Preclinical

Molecular Formula: C20H15BrN2O2

Molecular Weight: 395.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(N/N=C/c1cccc(Oc2ccccc2)c1)c1cccc(Br)c1

Standard InChI:  InChI=1S/C20H15BrN2O2/c21-17-8-5-7-16(13-17)20(24)23-22-14-15-6-4-11-19(12-15)25-18-9-2-1-3-10-18/h1-14H,(H,23,24)/b22-14+

Standard InChI Key:  DNYLFYAAYWLEFD-HYARGMPZSA-N

Alternative Forms

1. Parent:

   

   ALA3198813

   3-bromo-N'-(3-phenoxybenzylidene)benzohydrazide

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: 395.26

Molecular Weight (Monoisotopic): 394.0317

AlogP: 5.01

#Rotatable Bonds: 5

Polar Surface Area: 50.69

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.32

CX Basic pKa: 1.04

CX LogP: 5.23

CX LogD: 5.23

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.49

Np Likeness Score: -1.52

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays