ID: ALA4650909

Max Phase: Preclinical

Molecular Formula: C21H31NS2

Molecular Weight: 361.62

Molecule Type: Unknown

Representations

Canonical SMILES:  c1ccc(CC2CCN(CC3CSC4(CCCCC4)S3)CC2)cc1

Standard InChI:  InChI=1S/C21H31NS2/c1-3-7-18(8-4-1)15-19-9-13-22(14-10-19)16-20-17-23-21(24-20)11-5-2-6-12-21/h1,3-4,7-8,19-20H,2,5-6,9-17H2

Standard InChI Key:  NFYUFTSYYMYPCG-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 361.62

Molecular Weight (Monoisotopic): 361.1898

AlogP: 5.45

#Rotatable Bonds: 4

Polar Surface Area: 3.24

Molecular Species: BASE

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.57

CX LogP: 5.46

CX LogD: 3.31

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.70

Np Likeness Score: -0.28

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