12-(4-Methoxy-phenyl)-9,9-dimethyl-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione

ID: ALA2253369

Chembl Id: CHEMBL2253369

PubChem CID: 71540809

Max Phase: Preclinical

Molecular Formula: C26H24O2S

Molecular Weight: 400.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C2C3=C(CC(C)(C)CC3=S)Oc3ccc4ccccc4c32)cc1

Standard InChI:  InChI=1S/C26H24O2S/c1-26(2)14-21-25(22(29)15-26)23(17-8-11-18(27-3)12-9-17)24-19-7-5-4-6-16(19)10-13-20(24)28-21/h4-13,23H,14-15H2,1-3H3

Standard InChI Key:  CIFKUUSZRZEHQZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2253369

   12-(4-methoxyphenyl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthene-11-thione

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: 400.54

Molecular Weight (Monoisotopic): 400.1497

AlogP: 6.82

#Rotatable Bonds: 2

Polar Surface Area: 18.46

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.19

CX LogD: 6.19

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.44

Np Likeness Score: -0.20

References

1. Khurana JM, Magoo D, Aggarwal K, Aggarwal N, Kumar R, Srivastava C..  (2012)  Synthesis of novel 12-aryl-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thiones and evaluation of their biocidal effects.,  58  [PMID:23153816] [10.1016/j.ejmech.2012.10.025]

Source

Source(1):

• Scientific Literature