ID: ALA2252571

Max Phase: Preclinical

Molecular Formula: C20H18N2O2

Molecular Weight: 318.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1C=C(NCc2ccccc2)C(=O)C=C1NCc1ccccc1

Standard InChI:  InChI=1S/C20H18N2O2/c23-19-12-18(22-14-16-9-5-2-6-10-16)20(24)11-17(19)21-13-15-7-3-1-4-8-15/h1-12,21-22H,13-14H2

Standard InChI Key:  PWGGXCZVOQQDOX-UHFFFAOYSA-N

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

Properties

Molecular Weight: 318.38

Molecular Weight (Monoisotopic): 318.1368

AlogP: 2.49

#Rotatable Bonds: 6

Polar Surface Area: 58.20

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.03

CX LogD: 3.03

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.80

Np Likeness Score: 0.21

References

1. González-Ibarra M, Farfán N, Trejo C, Uribe S, Lotina-Hennsen B..  (2005)  Selective herbicide activity of 2,5-di(benzylamine)-p-benzoquinone against the monocot weed Echinochloa crusgalli. An in vivo analysis of photosynthesis and growth.,  53  (9): [PMID:15853381] [10.1021/jf047883o]

2. 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