ID: ALA5205647

Max Phase: Preclinical

Molecular Formula: C20H23N3OS

Molecular Weight: 353.49

Representations

Canonical SMILES:  NC(=S)c1ccc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc1

Standard InChI:  InChI=1S/C20H23N3OS/c21-19(25)16-6-8-17(9-7-16)20(24)22-18-10-12-23(13-11-18)14-15-4-2-1-3-5-15/h1-9,18H,10-14H2,(H2,21,25)(H,22,24)

Standard InChI Key:  MDRXXGMJEJFONZ-UHFFFAOYSA-N

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

Properties

Molecular Weight: 353.49

Molecular Weight (Monoisotopic): 353.1562

AlogP: 2.72

#Rotatable Bonds: 5

Polar Surface Area: 58.36

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.04

CX Basic pKa: 8.52

CX LogP: 2.54

CX LogD: 1.39

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.81

Np Likeness Score: -1.39

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