12-(2-Bromo-phenyl)-8,9,10,12-tetrahydro-benzo[a]xanthene-11-thione

ID: ALA2253375

Chembl Id: CHEMBL2253375

PubChem CID: 71540926

Max Phase: Preclinical

Molecular Formula: C23H17BrOS

Molecular Weight: 421.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  S=C1CCCC2=C1C(c1ccccc1Br)c1c(ccc3ccccc13)O2

Standard InChI:  InChI=1S/C23H17BrOS/c24-17-9-4-3-8-16(17)22-21-15-7-2-1-6-14(15)12-13-19(21)25-18-10-5-11-20(26)23(18)22/h1-4,6-9,12-13,22H,5,10-11H2

Standard InChI Key:  PPPUVGONERENQN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2253375

   12-(2-Bromophenyl)-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: 421.36

Molecular Weight (Monoisotopic): 420.0183

AlogP: 6.93

#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: 6.53

CX LogD: 6.53

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.39

Np Likeness Score: -0.39

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