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

ID: ALA143075

Chembl Id: CHEMBL143075

PubChem CID: 10669552

Max Phase: Preclinical

Molecular Formula: C20H25N5OS2

Molecular Weight: 415.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1cscc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1

Standard InChI:  InChI=1S/C20H25N5OS2/c21-17-14-27-13-16(17)20(26)22-7-3-4-8-24-9-11-25(12-10-24)19-15-5-1-2-6-18(15)28-23-19/h1-2,5-6,13-14H,3-4,7-12,21H2,(H,22,26)

Standard InChI Key:  ANZGKDRXGOPIJA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA143075

   4-Amino-thiophene-3-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: 415.59

Molecular Weight (Monoisotopic): 415.1501

AlogP: 3.27

#Rotatable Bonds: 7

Polar Surface Area: 74.49

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.75

CX LogP: 3.64

CX LogD: 3.13

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.58

Np Likeness Score: -1.71

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