SID4242045

ID: ALA1414033

Chembl Id: CHEMBL1414033

PubChem CID: 3236948

Max Phase: Preclinical

Molecular Formula: C21H21N3O4S

Molecular Weight: 411.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c(=O)cc(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)c2ccccc21

Standard InChI:  InChI=1S/C21H21N3O4S/c1-22-16-6-3-2-5-15(16)18(13-19(22)25)29-14-20(26)23-8-10-24(11-9-23)21(27)17-7-4-12-28-17/h2-7,12-13H,8-11,14H2,1H3

Standard InChI Key:  QYKKKKDXEWONTP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1414033

   4-({2-[4-(2-furoyl)piperazin-1-yl]-2-oxoethyl}thio)-1-methylquinolin-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: 411.48

Molecular Weight (Monoisotopic): 411.1253

AlogP: 2.21

#Rotatable Bonds: 4

Polar Surface Area: 75.76

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.40

CX LogD: 0.40

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.62

Np Likeness Score: -1.57

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays