ID: ALA5283424

Max Phase: Preclinical

Molecular Formula: C20H30N2S2

Molecular Weight: 362.61

Representations

Canonical SMILES:  c1ccc(CN2CCN(CC3CSC4(CCCCC4)S3)CC2)cc1

Standard InChI:  InChI=1S/C20H30N2S2/c1-3-7-18(8-4-1)15-21-11-13-22(14-12-21)16-19-17-23-20(24-19)9-5-2-6-10-20/h1,3-4,7-8,19H,2,5-6,9-17H2

Standard InChI Key:  GGBVFDRZRIBNNL-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: 362.61

Molecular Weight (Monoisotopic): 362.1850

AlogP: 4.31

#Rotatable Bonds: 4

Polar Surface Area: 6.48

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.03

CX LogP: 4.31

CX LogD: 3.59

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.79

Np Likeness Score: -0.61

References

1. Fallica AN, Ciaffaglione V, Modica MN, Pittalà V, Salerno L, Amata E, Marrazzo A, Romeo G, Intagliata S..  (2022)  Structure-activity relationships of mixed σ₁R/σ₂R ligands with antiproliferative and anticancer effects.,  73  [PMID:36202063] [10.1016/j.bmc.2022.117032]

Source

Source(1):

• Scientific Literature