12-(3-Chloro-phenyl)-8,9,10,12-tetrahydro-benzo[a]xanthene-11-thione

ID: ALA2253376

Chembl Id: CHEMBL2253376

PubChem CID: 71540927

Max Phase: Preclinical

Molecular Formula: C23H17ClOS

Molecular Weight: 376.91

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  S=C1CCCC2=C1C(c1cccc(Cl)c1)c1c(ccc3ccccc13)O2

Standard InChI:  InChI=1S/C23H17ClOS/c24-16-7-3-6-15(13-16)21-22-17-8-2-1-5-14(17)11-12-19(22)25-18-9-4-10-20(26)23(18)21/h1-3,5-8,11-13,21H,4,9-10H2

Standard InChI Key:  HELXNPZFIJQRMB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2253376

   12-(3-Chlorophenyl)-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: 376.91

Molecular Weight (Monoisotopic): 376.0689

AlogP: 6.83

#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: 6.37

CX LogD: 6.37

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.43

Np Likeness Score: -0.61

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