2,5-dianolino-3,6-dichloro-1,4-benzoquinone

ID: ALA2252837

Chembl Id: CHEMBL2252837

Cas Number: 5030-67-1

PubChem CID: 245139

Max Phase: Preclinical

Molecular Formula: C18H12Cl2N2O2

Molecular Weight: 359.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1C(Cl)=C(Nc2ccccc2)C(=O)C(Cl)=C1Nc1ccccc1

Standard InChI:  InChI=1S/C18H12Cl2N2O2/c19-13-15(21-11-7-3-1-4-8-11)17(23)14(20)16(18(13)24)22-12-9-5-2-6-10-12/h1-10,21-22H

Standard InChI Key:  GLYBJBRBLQVBDK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2252837

   2,5-Cyclohexadiene-1,4-dione, 2,5-dichloro-3,6-bis(phenylamino)-

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: 359.21

Molecular Weight (Monoisotopic): 358.0276

AlogP: 4.26

#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: 10.72

CX Basic pKa: ┄

CX LogP: 3.63

CX LogD: 3.63

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.80

Np Likeness Score: -0.38

References

1. Mozaina K, Cantrell CL, Mims AB, Lax AR, Tellez MR, Osbrink WL..  (2008)  Activity of 1,4-benzoquinones against formosan subterranean termites (Coptotermes formosanus).,  56  (11): [PMID:18461966] [10.1021/jf800331r]

2. 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