12-(4-Hydroxy-3-methoxy-phenyl)-9,9-dimethyl-8,9,10,12-tetrahydro benzo[a]xanthene-11-thione

ID: ALA2253371

Chembl Id: CHEMBL2253371

PubChem CID: 71540811

Max Phase: Preclinical

Molecular Formula: C26H24O3S

Molecular Weight: 416.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(C2C3=C(CC(C)(C)CC3=S)Oc3ccc4ccccc4c32)ccc1O

Standard InChI:  InChI=1S/C26H24O3S/c1-26(2)13-21-25(22(30)14-26)23(16-8-10-18(27)20(12-16)28-3)24-17-7-5-4-6-15(17)9-11-19(24)29-21/h4-12,23,27H,13-14H2,1-3H3

Standard InChI Key:  WHLQDSPTJGYQME-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2253371

   12-(4-hydroxy-3-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: 416.54

Molecular Weight (Monoisotopic): 416.1446

AlogP: 6.52

#Rotatable Bonds: 2

Polar Surface Area: 38.69

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.93

CX Basic pKa: ┄

CX LogP: 5.89

CX LogD: 5.89

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.48

Np Likeness Score: 0.14

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