6,9-Dichloro-12H-thiochromeno[2,3-c]quinolin-12-one

ID: ALA3627828

Chembl Id: CHEMBL3627828

PubChem CID: 90646446

Max Phase: Preclinical

Molecular Formula: C16H7Cl2NOS

Molecular Weight: 332.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1c2ccc(Cl)cc2sc2c(Cl)nc3ccccc3c12

Standard InChI:  InChI=1S/C16H7Cl2NOS/c17-8-5-6-10-12(7-8)21-15-13(14(10)20)9-3-1-2-4-11(9)19-16(15)18/h1-7H

Standard InChI Key:  LFNUHICDQLMVAJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3627828

   6,9-Dichlorothiochromeno[2,3-c]quinolin-12-one

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: 332.21

Molecular Weight (Monoisotopic): 330.9625

AlogP: 5.27

#Rotatable Bonds: 0

Polar Surface Area: 29.96

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.23

CX LogD: 5.23

Aromatic Rings: 4

Heavy Atoms: 21

QED Weighted: 0.25

Np Likeness Score: -1.05

References

1. Chen TC, Wu CL, Lee CC, Chen CL, Yu DS, Huang HS..  (2015)  Structure-based hybridization, synthesis and biological evaluation of novel tetracyclic heterocyclic azathioxanthone analogues as potential antitumor agents.,  103  [PMID:25799376] [10.1016/j.ejmech.2014.09.050]

Source

Source(1):

• Scientific Literature