alpha-dunnione

ID: ALA2268881

Chembl Id: CHEMBL2268881

Cas Number: 83156-01-8

PubChem CID: 262098

Max Phase: Preclinical

Molecular Formula: C15H14O3

Molecular Weight: 242.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1OC2=C(C(=O)c3ccccc3C2=O)C1(C)C

Standard InChI:  InChI=1S/C15H14O3/c1-8-15(2,3)11-12(16)9-6-4-5-7-10(9)13(17)14(11)18-8/h4-8H,1-3H3

Standard InChI Key:  XWPLFOWMVZGBOX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2268881

   ALPHA-DUNNIONE

Molecule Features

Natural Product: Yes

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: 242.27

Molecular Weight (Monoisotopic): 242.0943

AlogP: 2.76

#Rotatable Bonds: ┄

Polar Surface Area: 43.37

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.17

CX LogD: 2.17

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.70

Np Likeness Score: 1.80

References

1. Muñoz E, Escalona D, Salazar JR, Alarcón J, Céspedes CL..  (2013)  Insect growth regulatory effects by diterpenes from Calceolaria talcana Grau & Ehrhart (Calceolariaceae: Scrophulariaceae) against Spodoptera frugiperda and Drosophila melanogaster,  45  [10.1016/j.indcrop.2012.12.038]

2. Bian J, Li X, Wang N, Wu X, You Q, Zhang X..  (2017)  Discovery of quinone-directed antitumor agents selectively bioactivated by NQO1 over CPR with improved safety profile.,  129  [PMID:28214631] [10.1016/j.ejmech.2017.02.004]

Source

Source(1):

• Scientific Literature