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

ID: ALA2261740

Chembl Id: CHEMBL2261740

Cas Number: 29001-49-8

PubChem CID: 265743

Max Phase: Preclinical

Molecular Formula: C18H10Br2Cl2N2O2

Molecular Weight: 517.00

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C18H10Br2Cl2N2O2/c19-9-1-5-11(6-2-9)23-15-13(21)18(26)16(14(22)17(15)25)24-12-7-3-10(20)4-8-12/h1-8,23-24H

Standard InChI Key:  MZAJANIZDVMTLH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2261740

   2,5-Bis(4-bromoanilino)-3,6-dichlorocyclohexa-2,5-diene-1,4-dione

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: 517.00

Molecular Weight (Monoisotopic): 513.8486

AlogP: 5.79

#Rotatable Bonds: 4

Polar Surface Area: 58.20

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.69

CX Basic pKa: ┄

CX LogP: 5.17

CX LogD: 5.17

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.51

Np Likeness Score: -0.46

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