6-(4-Benzylpiperazin-1-yl)-10-chloro-12H-thiochromeno[2,3-c]quinolin-12-one

ID: ALA3627836

Chembl Id: CHEMBL3627836

PubChem CID: 122192950

Max Phase: Preclinical

Molecular Formula: C27H22ClN3OS

Molecular Weight: 472.01

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1c2ccc(Cl)cc2sc2c(N3CCN(Cc4ccccc4)CC3)nc3ccccc3c12

Standard InChI:  InChI=1S/C27H22ClN3OS/c28-19-10-11-21-23(16-19)33-26-24(25(21)32)20-8-4-5-9-22(20)29-27(26)31-14-12-30(13-15-31)17-18-6-2-1-3-7-18/h1-11,16H,12-15,17H2

Standard InChI Key:  KFBBWJFOIXEHEI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3627836

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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: 472.01

Molecular Weight (Monoisotopic): 471.1172

AlogP: 5.94

#Rotatable Bonds: 3

Polar Surface Area: 36.44

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 6.54

CX LogP: 6.68

CX LogD: 6.63

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.24

Np Likeness Score: -1.29

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