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

ID: ALA3627835

Chembl Id: CHEMBL3627835

PubChem CID: 122192949

Max Phase: Preclinical

Molecular Formula: C22H20ClN3O2S

Molecular Weight: 425.94

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C22H20ClN3O2S/c23-14-5-6-16-18(13-14)29-21-19(20(16)28)15-3-1-2-4-17(15)24-22(21)26-9-7-25(8-10-26)11-12-27/h1-6,13,27H,7-12H2

Standard InChI Key:  CZPSGSLFFBUSCK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3627835

   ---

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: 425.94

Molecular Weight (Monoisotopic): 425.0965

AlogP: 3.73

#Rotatable Bonds: 3

Polar Surface Area: 56.67

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.14

CX LogP: 4.27

CX LogD: 4.25

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.40

Np Likeness Score: -1.27

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