2,3-Dihydro-1H-indole-7-carboxylic acid [4-(4-benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-amide

ID: ALA142277

Chembl Id: CHEMBL142277

Cas Number: 161940-18-7

PubChem CID: 11797166

Max Phase: Preclinical

Molecular Formula: C24H29N5OS

Molecular Weight: 435.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1cccc2c1NCC2

Standard InChI:  InChI=1S/C24H29N5OS/c30-24(20-8-5-6-18-10-12-25-22(18)20)26-11-3-4-13-28-14-16-29(17-15-28)23-19-7-1-2-9-21(19)31-27-23/h1-2,5-9,25H,3-4,10-17H2,(H,26,30)

Standard InChI Key:  VIHHTBYBRANJQC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA142277

   1h-Indole-7-carboxamide,n-[4-[4-(1,2-benzisothiazol-3-yl)-1-piperazinyl]butyl]-2,3-dihydro-

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: 435.60

Molecular Weight (Monoisotopic): 435.2093

AlogP: 3.60

#Rotatable Bonds: 7

Polar Surface Area: 60.50

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.75

CX LogP: 4.20

CX LogD: 3.69

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.56

Np Likeness Score: -1.39

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