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

ID: ALA2253365

Chembl Id: CHEMBL2253365

PubChem CID: 71540698

Max Phase: Preclinical

Molecular Formula: C25H21BrOS

Molecular Weight: 449.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)CC(=S)C2=C(C1)Oc1ccc3ccccc3c1C2c1cccc(Br)c1

Standard InChI:  InChI=1S/C25H21BrOS/c1-25(2)13-20-24(21(28)14-25)22(16-7-5-8-17(26)12-16)23-18-9-4-3-6-15(18)10-11-19(23)27-20/h3-12,22H,13-14H2,1-2H3

Standard InChI Key:  MWAYLTQKEFTQTK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2253365

   12-(3-bromophenyl)-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: 449.41

Molecular Weight (Monoisotopic): 448.0496

AlogP: 7.57

#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: 7.12

CX LogD: 7.12

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.35

Np Likeness Score: -0.38

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