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

ID: ALA2261739

Chembl Id: CHEMBL2261739

PubChem CID: 4461910

Max Phase: Preclinical

Molecular Formula: C18H10Cl2F2N2O2

Molecular Weight: 395.19

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1C(Cl)=C(Nc2ccc(F)cc2)C(=O)C(Cl)=C1Nc1ccc(F)cc1

Standard InChI:  InChI=1S/C18H10Cl2F2N2O2/c19-13-15(23-11-5-1-9(21)2-6-11)17(25)14(20)16(18(13)26)24-12-7-3-10(22)4-8-12/h1-8,23-24H

Standard InChI Key:  MCKLEHVXFDTABK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2261739

   2,5-Dichloro-3,6-bis(4-fluoroanilino)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: 395.19

Molecular Weight (Monoisotopic): 394.0087

AlogP: 4.54

#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: 10.73

CX Basic pKa: ┄

CX LogP: 3.92

CX LogD: 3.92

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.75

Np Likeness Score: -0.65

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