2,5-Bis(2'-methylanilino)-3,6-dichloro-1,4-benzoquinone

ID: ALA2261738

Chembl Id: CHEMBL2261738

PubChem CID: 4087248

Max Phase: Preclinical

Molecular Formula: C20H16Cl2N2O2

Molecular Weight: 387.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccccc1NC1=C(Cl)C(=O)C(Nc2ccccc2C)=C(Cl)C1=O

Standard InChI:  InChI=1S/C20H16Cl2N2O2/c1-11-7-3-5-9-13(11)23-17-15(21)20(26)18(16(22)19(17)25)24-14-10-6-4-8-12(14)2/h3-10,23-24H,1-2H3

Standard InChI Key:  NXMADLXBVOWJTB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2261738

   2,5-Dichloro-3,6-di(2-toluidino)benzo-1,4-quinone

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: 387.27

Molecular Weight (Monoisotopic): 386.0589

AlogP: 4.88

#Rotatable Bonds: 4

Polar Surface Area: 58.20

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.77

CX Basic pKa: ┄

CX LogP: 4.66

CX LogD: 4.66

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.73

Np Likeness Score: -0.55

References

1. Kumar Batra M, Batra C, Ojha KG.  (2008)  Nontraditional approaches to the synthesis of some biologically active substituted p-benzoquinones,  17  (9): [10.1007/s00044-008-9101-8]

Source

Source(1):

• Scientific Literature