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

ID: ALA142456

Chembl Id: CHEMBL142456

PubChem CID: 10717656

Max Phase: Preclinical

Molecular Formula: C24H27N5OS

Molecular Weight: 433.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1c[nH]c2ccccc12

Standard InChI:  InChI=1S/C24H27N5OS/c30-24(20-17-26-21-9-3-1-7-18(20)21)25-11-5-6-12-28-13-15-29(16-14-28)23-19-8-2-4-10-22(19)31-27-23/h1-4,7-10,17,26H,5-6,11-16H2,(H,25,30)

Standard InChI Key:  NTTCFOLAAJRIDE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA142456

   N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1H-indole-3-carboxamide

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: 433.58

Molecular Weight (Monoisotopic): 433.1936

AlogP: 4.11

#Rotatable Bonds: 7

Polar Surface Area: 64.26

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.17

CX Basic pKa: 7.75

CX LogP: 4.14

CX LogD: 3.63

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.43

Np Likeness Score: -1.55

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