3-[4-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-1-thia-3-aza-spiro[4.4]nonan-4-one

ID: ALA337467

Chembl Id: CHEMBL337467

PubChem CID: 10502774

Max Phase: Preclinical

Molecular Formula: C22H30N4OS2

Molecular Weight: 430.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1N(CCCCN2CCN(c3nsc4ccccc34)CC2)CSC12CCCC2

Standard InChI:  InChI=1S/C22H30N4OS2/c27-21-22(9-3-4-10-22)28-17-26(21)12-6-5-11-24-13-15-25(16-14-24)20-18-7-1-2-8-19(18)29-23-20/h1-2,7-8H,3-6,9-17H2

Standard InChI Key:  OHTLSULMMUNZKQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA337467

   3-[4-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-1-thia-3-aza-spiro[4.4]nonan-4-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: 430.64

Molecular Weight (Monoisotopic): 430.1861

AlogP: 4.04

#Rotatable Bonds: 6

Polar Surface Area: 39.68

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.70

CX LogP: 4.08

CX LogD: 3.60

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.65

Np Likeness Score: -1.21

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