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

ID: ALA3627838

Chembl Id: CHEMBL3627838

PubChem CID: 122192952

Max Phase: Preclinical

Molecular Formula: C20H15ClN2O2S

Molecular Weight: 382.87

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1c2ccc(Cl)cc2sc2c(N3CCOCC3)nc3ccccc3c12

Standard InChI:  InChI=1S/C20H15ClN2O2S/c21-12-5-6-14-16(11-12)26-19-17(18(14)24)13-3-1-2-4-15(13)22-20(19)23-7-9-25-10-8-23/h1-6,11H,7-10H2

Standard InChI Key:  OHPPEORUHKZPKA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3627838

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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: 382.87

Molecular Weight (Monoisotopic): 382.0543

AlogP: 4.45

#Rotatable Bonds: 1

Polar Surface Area: 42.43

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: 3.24

CX LogP: 4.89

CX LogD: 4.89

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.36

Np Likeness Score: -1.37

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