10-Chloro-6-methoxy-12H-thiochromeno[2,3-c]quinolin-12-one

ID: ALA3627830

Chembl Id: CHEMBL3627830

PubChem CID: 122192944

Max Phase: Preclinical

Molecular Formula: C17H10ClNO2S

Molecular Weight: 327.79

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1nc2ccccc2c2c(=O)c3ccc(Cl)cc3sc12

Standard InChI:  InChI=1S/C17H10ClNO2S/c1-21-17-16-14(10-4-2-3-5-12(10)19-17)15(20)11-7-6-9(18)8-13(11)22-16/h2-8H,1H3

Standard InChI Key:  BZRQXXPTMCMVCM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3627830

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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: 327.79

Molecular Weight (Monoisotopic): 327.0121

AlogP: 4.62

#Rotatable Bonds: 1

Polar Surface Area: 39.19

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.05

CX LogP: 4.85

CX LogD: 4.85

Aromatic Rings: 4

Heavy Atoms: 22

QED Weighted: 0.38

Np Likeness Score: -1.02

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