SID492555

ID: ALA2000403

Chembl Id: CHEMBL2000403

PubChem CID: 6387140

Max Phase: Preclinical

Molecular Formula: C20H14N4O5

Molecular Weight: 390.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(/C(=N/Nc1ccccc1)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C20H14N4O5/c25-20(15-8-12-18(13-9-15)24(28)29)19(22-21-16-4-2-1-3-5-16)14-6-10-17(11-7-14)23(26)27/h1-13,21H/b22-19+

Standard InChI Key:  ZXASDXFLOBWRET-ZBJSNUHESA-N

Alternative Forms

1. Parent:

   

   ALA2000403

   (2E)-1,2-bis(4-nitrophenyl)-2-(phenylhydrazono)ethanone

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: 390.36

Molecular Weight (Monoisotopic): 390.0964

AlogP: 4.20

#Rotatable Bonds: 7

Polar Surface Area: 127.74

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.81

CX Basic pKa: 1.27

CX LogP: 5.24

CX LogD: 5.24

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.28

Np Likeness Score: -0.90

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays