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

ID: ALA3627833

Chembl Id: CHEMBL3627833

PubChem CID: 122192947

Max Phase: Preclinical

Molecular Formula: C21H18ClN3OS

Molecular Weight: 395.92

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(c2nc3ccccc3c3c(=O)c4ccc(Cl)cc4sc23)CC1

Standard InChI:  InChI=1S/C21H18ClN3OS/c1-24-8-10-25(11-9-24)21-20-18(14-4-2-3-5-16(14)23-21)19(26)15-7-6-13(22)12-17(15)27-20/h2-7,12H,8-11H2,1H3

Standard InChI Key:  XCBMJNJIBGEJFC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3627833

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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: 395.92

Molecular Weight (Monoisotopic): 395.0859

AlogP: 4.37

#Rotatable Bonds: 1

Polar Surface Area: 36.44

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.29

CX LogP: 4.96

CX LogD: 4.93

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.35

Np Likeness Score: -1.24

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