2,5-Bis(3-carboxyanilino)-1,4-benzoquinone

ID: ALA3329967

Chembl Id: CHEMBL3329967

PubChem CID: 118712689

Max Phase: Preclinical

Molecular Formula: C20H14N2O6

Molecular Weight: 378.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1C=C(Nc2cccc(C(=O)O)c2)C(=O)C=C1Nc1cccc(C(=O)O)c1

Standard InChI:  InChI=1S/C20H14N2O6/c23-17-10-16(22-14-6-2-4-12(8-14)20(27)28)18(24)9-15(17)21-13-5-1-3-11(7-13)19(25)26/h1-10,21-22H,(H,25,26)(H,27,28)

Standard InChI Key:  NMQDJDPXNQLNKZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3329967

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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: 378.34

Molecular Weight (Monoisotopic): 378.0852

AlogP: 2.53

#Rotatable Bonds: 6

Polar Surface Area: 132.80

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.45

CX Basic pKa:

CX LogP: 2.17

CX LogD: -3.03

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.56

Np Likeness Score: 0.07

References

1. MacGregor KA, Abdel-Hamid MK, Odell LR, Chau N, Whiting A, Robinson PJ, McCluskey A..  (2014)  Development of quinone analogues as dynamin GTPase inhibitors.,  85  [PMID:25084145] [10.1016/j.ejmech.2014.06.070]

Source

Source(1):

• Scientific Literature