9,9-Dimethyl-12-phenyl-8,9,10,12-tetrahydro-benzo[a]xanthene-11-thione

ID: ALA2253367

Chembl Id: CHEMBL2253367

PubChem CID: 71540700

Max Phase: Preclinical

Molecular Formula: C25H22OS

Molecular Weight: 370.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)CC(=S)C2=C(C1)Oc1ccc3ccccc3c1C2c1ccccc1

Standard InChI:  InChI=1S/C25H22OS/c1-25(2)14-20-24(21(27)15-25)22(17-9-4-3-5-10-17)23-18-11-7-6-8-16(18)12-13-19(23)26-20/h3-13,22H,14-15H2,1-2H3

Standard InChI Key:  JHLWIZXWQUVYEI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2253367

   9,9-dimethyl-12-phenyl-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: 370.52

Molecular Weight (Monoisotopic): 370.1391

AlogP: 6.81

#Rotatable Bonds: 1

Polar Surface Area: 9.23

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.35

CX LogD: 6.35

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.44

Np Likeness Score: -0.18

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