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

ID: ALA2253374

Chembl Id: CHEMBL2253374

PubChem CID: 71540814

Max Phase: Preclinical

Molecular Formula: C23H18OS

Molecular Weight: 342.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  S=C1CCCC2=C1C(c1ccccc1)c1c(ccc3ccccc13)O2

Standard InChI:  InChI=1S/C23H18OS/c25-20-12-6-11-18-23(20)21(16-8-2-1-3-9-16)22-17-10-5-4-7-15(17)13-14-19(22)24-18/h1-5,7-10,13-14,21H,6,11-12H2

Standard InChI Key:  CDRMYZOWHDRAGA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2253374

   12-Phenyl-8,9,10,12-tetrahydrobenzo[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: 342.46

Molecular Weight (Monoisotopic): 342.1078

AlogP: 6.17

#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: 5.76

CX LogD: 5.76

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.49

Np Likeness Score: -0.30

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