SID4245802

ID: ALA1543903

Chembl Id: CHEMBL1543903

PubChem CID: 3240229

Max Phase: Preclinical

Molecular Formula: C23H31N3O2S

Molecular Weight: 413.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCn1c(=O)cc(SCC(=O)N2CCN(C3CCCCC3)CC2)c2ccccc21

Standard InChI:  InChI=1S/C23H31N3O2S/c1-2-26-20-11-7-6-10-19(20)21(16-22(26)27)29-17-23(28)25-14-12-24(13-15-25)18-8-4-3-5-9-18/h6-7,10-11,16,18H,2-5,8-9,12-15,17H2,1H3

Standard InChI Key:  ZOILQSINXFCIAF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1543903

   4-{[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]thio}-1-ethylquinolin-2(1H)-one

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: 413.59

Molecular Weight (Monoisotopic): 413.2137

AlogP: 3.59

#Rotatable Bonds: 5

Polar Surface Area: 45.55

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.80

CX LogP: 2.42

CX LogD: 1.87

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.70

Np Likeness Score: -1.49

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays