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

ID: ALA3627837

Chembl Id: CHEMBL3627837

PubChem CID: 122192951

Max Phase: Preclinical

Molecular Formula: C26H20ClN3OS

Molecular Weight: 457.99

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1c2ccc(Cl)cc2sc2c(N3CCN(c4ccccc4)CC3)nc3ccccc3c12

Standard InChI:  InChI=1S/C26H20ClN3OS/c27-17-10-11-20-22(16-17)32-25-23(24(20)31)19-8-4-5-9-21(19)28-26(25)30-14-12-29(13-15-30)18-6-2-1-3-7-18/h1-11,16H,12-15H2

Standard InChI Key:  LSEIGWMTONRZOM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3627837

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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: 457.99

Molecular Weight (Monoisotopic): 457.1016

AlogP: 5.94

#Rotatable Bonds: 2

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: 3.52

CX LogP: 6.85

CX LogD: 6.85

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.24

Np Likeness Score: -1.20

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