9,9-Dimethyl-12-thiophen-2yl-8,9,10,12-tetrahydro-benzo[a]xanthenes-11-thione

ID: ALA2253373

Chembl Id: CHEMBL2253373

PubChem CID: 71540813

Max Phase: Preclinical

Molecular Formula: C23H20OS2

Molecular Weight: 376.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)CC(=S)C2=C(C1)Oc1ccc3ccccc3c1C2c1cccs1

Standard InChI:  InChI=1S/C23H20OS2/c1-23(2)12-17-21(18(25)13-23)22(19-8-5-11-26-19)20-15-7-4-3-6-14(15)9-10-16(20)24-17/h3-11,22H,12-13H2,1-2H3

Standard InChI Key:  SZFSIEWZZSIFQO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2253373

   9,9-dimethyl-12-thiophen-2-yl-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: 376.55

Molecular Weight (Monoisotopic): 376.0956

AlogP: 6.87

#Rotatable Bonds: 1

Polar Surface Area: 9.23

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.26

CX LogD: 6.26

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.43

Np Likeness Score: -0.68

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