4-(4-benzylpiperazine-1-carbonyl)benzothioamide

ID: ALA5203238

Chembl Id: CHEMBL5203238

PubChem CID: 133657485

Max Phase: Preclinical

Molecular Formula: C19H21N3OS

Molecular Weight: 339.46

Names and Identifiers

Canonical SMILES:  NC(=S)c1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1

Standard InChI:  InChI=1S/C19H21N3OS/c20-18(24)16-6-8-17(9-7-16)19(23)22-12-10-21(11-13-22)14-15-4-2-1-3-5-15/h1-9H,10-14H2,(H2,20,24)

Standard InChI Key:  LRWUYNOAVKINCT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5203238

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 339.46

Molecular Weight (Monoisotopic): 339.1405

AlogP: 2.28

#Rotatable Bonds: 4

Polar Surface Area: 49.57

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.03

CX Basic pKa: 6.84

CX LogP: 2.58

CX LogD: 2.48

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.87

Np Likeness Score: -1.48

References

1. Dichiara M, Artacho-Cordón A, Turnaturi R, Santos-Caballero M, González-Cano R, Pasquinucci L, Barbaraci C, Rodríguez-Gómez I, Gómez-Guzmán M, Marrazzo A, Cobos EJ, Amata E..  (2022)  Dual Sigma-1 receptor antagonists and hydrogen sulfide-releasing compounds for pain treatment: Design, synthesis, and pharmacological evaluation.,  230  [PMID:35016113] [10.1016/j.ejmech.2021.114091]

Source

Source(1):

• Scientific Literature