4-Amino-N-[4-(4-benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-nicotinamide

ID: ALA342742

Chembl Id: CHEMBL342742

PubChem CID: 11795852

Max Phase: Preclinical

Molecular Formula: C21H26N6OS

Molecular Weight: 410.55

Molecule Type: Small molecule

Names and Identifiers

Synonyms from Alternative Forms(1): TCMDC-137310

Canonical SMILES:  Nc1ccncc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1

Standard InChI:  InChI=1S/C21H26N6OS/c22-18-7-9-23-15-17(18)21(28)24-8-3-4-10-26-11-13-27(14-12-26)20-16-5-1-2-6-19(16)29-25-20/h1-2,5-7,9,15H,3-4,8,10-14H2,(H2,22,23)(H,24,28)

Standard InChI Key:  XFUBOVYBCDSIHJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA342742

   4-Amino-N-[4-(4-benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-nicotinamide

2. Alternative Forms:

   

   ALA342742

   4-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-3-carboxamide;hydrochloride

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: 410.55

Molecular Weight (Monoisotopic): 410.1889

AlogP: 2.61

#Rotatable Bonds: 7

Polar Surface Area: 87.38

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.99

CX LogP: 2.64

CX LogD: 1.78

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.58

Np Likeness Score: -1.68

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