SID26671172

ID: ALA1432740

Chembl Id: CHEMBL1432740

Cas Number: 98111-61-6

PubChem CID: 57341

Max Phase: Preclinical

Molecular Formula: C16H18N4O2

Molecular Weight: 298.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccccc1NNC(=O)C(=O)NNc1ccccc1C

Standard InChI:  InChI=1S/C16H18N4O2/c1-11-7-3-5-9-13(11)17-19-15(21)16(22)20-18-14-10-6-4-8-12(14)2/h3-10,17-18H,1-2H3,(H,19,21)(H,20,22)

Standard InChI Key:  HHXVQXRNVKSRRO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1432740

   Oxalic acid, bis(2-methyl-2-phenylhydrazide)

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: 298.35

Molecular Weight (Monoisotopic): 298.1430

AlogP: 1.89

#Rotatable Bonds: 4

Polar Surface Area: 82.26

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.68

CX Basic pKa: ┄

CX LogP: 3.35

CX LogD: 3.35

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.51

Np Likeness Score: -0.97

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays