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

ID: ALA3627831

Chembl Id: CHEMBL3627831

PubChem CID: 122192945

Max Phase: Preclinical

Molecular Formula: C18H13ClN2OS

Molecular Weight: 340.83

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)c1nc2ccccc2c2c(=O)c3ccc(Cl)cc3sc12

Standard InChI:  InChI=1S/C18H13ClN2OS/c1-21(2)18-17-15(11-5-3-4-6-13(11)20-18)16(22)12-8-7-10(19)9-14(12)23-17/h3-9H,1-2H3

Standard InChI Key:  QKTAQAYJYXWPIB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3627831

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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: 340.83

Molecular Weight (Monoisotopic): 340.0437

AlogP: 4.68

#Rotatable Bonds: 1

Polar Surface Area: 33.20

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: 3.35

CX LogP: 5.11

CX LogD: 5.11

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.37

Np Likeness Score: -1.12

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