Pyridine-2-carboxylic acid [4-(4-benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-amide

ID: ALA344994

Chembl Id: CHEMBL344994

PubChem CID: 10572792

Max Phase: Preclinical

Molecular Formula: C21H25N5OS

Molecular Weight: 395.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1ccccn1

Standard InChI:  InChI=1S/C21H25N5OS/c27-21(18-8-3-4-10-22-18)23-11-5-6-12-25-13-15-26(16-14-25)20-17-7-1-2-9-19(17)28-24-20/h1-4,7-10H,5-6,11-16H2,(H,23,27)

Standard InChI Key:  UEVPZHOMMNFGGS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA344994

   Pyridine-2-carboxylic acid [4-(4-benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-amide

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: 395.53

Molecular Weight (Monoisotopic): 395.1780

AlogP: 3.02

#Rotatable Bonds: 7

Polar Surface Area: 61.36

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.75

CX LogP: 3.21

CX LogD: 2.70

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.62

Np Likeness Score: -1.90

References

1. Norman MH, Navas F, Thompson JB, Rigdon GC..  (1996)  Synthesis and evaluation of heterocyclic carboxamides as potential antipsychotic agents.,  39  (24): [PMID:8941382] [10.1021/jm9603375]

Source

Source(1):

• Scientific Literature