ID: ALA5194121

Max Phase: Preclinical

Molecular Formula: C19H21N3O2

Molecular Weight: 323.40

Representations

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

Standard InChI:  InChI=1S/C19H21N3O2/c20-18(23)16-6-8-17(9-7-16)19(24)22-12-10-21(11-13-22)14-15-4-2-1-3-5-15/h1-9H,10-14H2,(H2,20,23)

Standard InChI Key:  MDRNTIORVNLELJ-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: 323.40

Molecular Weight (Monoisotopic): 323.1634

AlogP: 1.74

#Rotatable Bonds: 4

Polar Surface Area: 66.64

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.97

CX Basic pKa: 6.82

CX LogP: 1.69

CX LogD: 1.59

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.93

Np Likeness Score: -1.43

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