SID14739490

ID: ALA1348027

Chembl Id: CHEMBL1348027

Cas Number: 19744-83-3

PubChem CID: 623585

Max Phase: Preclinical

Molecular Formula: C23H26O3

Molecular Weight: 350.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccccc1

Standard InChI:  InChI=1S/C23H26O3/c1-22(2)10-15(24)20-17(12-22)26-18-13-23(3,4)11-16(25)21(18)19(20)14-8-6-5-7-9-14/h5-9,19H,10-13H2,1-4H3

Standard InChI Key:  XAOSWMJJLWRIBT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1348027

   3,3,6,6-Tetramethyl-9-phenyl-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-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: 350.46

Molecular Weight (Monoisotopic): 350.1882

AlogP: 5.09

#Rotatable Bonds: 1

Polar Surface Area: 43.37

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.90

CX LogD: 3.90

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.71

Np Likeness Score: -0.23

References

1. PubChem BioAssay data set, 

2. Mulakayala N, Murthy PV, Rambabu D, Aeluri M, Adepu R, Krishna GR, Reddy CM, Prasad KR, Chaitanya M, Kumar CS, Rao MV, Pal M..  (2012)  Catalysis by molecular iodine: a rapid synthesis of 1,8-dioxo-octahydroxanthenes and their evaluation as potential anticancer agents.,  22  (6): [PMID:22365759] [10.1016/j.bmcl.2012.01.126]

3. Al-Omran F, Mohareb RM, El-Khair AA.  (2013)  New route for synthesis, spectroscopy, and X-ray studies of 2-[aryl-(6-hydroxy-4,4-dimethyl-2-oxocyclohex-6-enyl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-enone and 1,8-dioxo-octahydroxanthenes and antitumor evaluation,  [10.1007/s00044-013-0712-3]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays