5,5-Dimethyl-3-[4-(4-quinolin-2-yl-piperazin-1-yl)-butyl]-thiazolidin-4-one

ID: ALA128170

Chembl Id: CHEMBL128170

PubChem CID: 10597030

Max Phase: Preclinical

Molecular Formula: C22H30N4OS

Molecular Weight: 398.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)SCN(CCCCN2CCN(c3ccc4ccccc4n3)CC2)C1=O

Standard InChI:  InChI=1S/C22H30N4OS/c1-22(2)21(27)26(17-28-22)12-6-5-11-24-13-15-25(16-14-24)20-10-9-18-7-3-4-8-19(18)23-20/h3-4,7-10H,5-6,11-17H2,1-2H3

Standard InChI Key:  LQKJNLJPXWCMKZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA128170

   5,5-Dimethyl-3-[4-[1-(2-quinolinyl)-4-piperazinyl]butyl]-4-thiazolidinone

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: 398.58

Molecular Weight (Monoisotopic): 398.2140

AlogP: 3.45

#Rotatable Bonds: 6

Polar Surface Area: 39.68

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.99

CX LogP: 3.59

CX LogD: 2.90

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.70

Np Likeness Score: -1.30

References

1. Hrib NJ, Jurcak JG, Bregna DE, Burgher KL, Hartman HB, Kafka S, Kerman LL, Kongsamut S, Roehr JE, Szewczak MR, Woods-Kettelberger AT, Corbett R..  (1996)  Structure-activity relationships of a series of novel (piperazinylbutyl)thiazolidinone antipsychotic agents related to 3-[4-[4-(6-fluorobenzo[b]thien-3-yl)-1-piperazinyl]butyl]-2,5,5- trimethyl-4-thiazolidinone maleate.,  39  (20): [PMID:8831770] [10.1021/jm960268u]

Source

Source(1):

• Scientific Literature