ID: ALA5272119

Max Phase: Preclinical

Molecular Formula: C18H27N3OS

Molecular Weight: 333.50

Representations

Canonical SMILES:  CCN(CC)CCCCN1N=C2c3sccc3CCC2CC1=O

Standard InChI:  InChI=1S/C18H27N3OS/c1-3-20(4-2)10-5-6-11-21-16(22)13-15-8-7-14-9-12-23-18(14)17(15)19-21/h9,12,15H,3-8,10-11,13H2,1-2H3

Standard InChI Key:  XARSRMXMKNOSHZ-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: 333.50

Molecular Weight (Monoisotopic): 333.1875

AlogP: 3.37

#Rotatable Bonds: 7

Polar Surface Area: 35.91

Molecular Species: BASE

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.02

CX LogP: 3.04

CX LogD: 0.47

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.72

Np Likeness Score: -1.21

References

1. Asproni B, Catto M, Loriga G, Murineddu G, Corona P, Purgatorio R, Cichero E, Fossa P, Scarano N, Martínez AL, Brea J, Pinna GA..  (2023)  Novel thienocycloalkylpyridazinones as useful scaffolds for acetylcholinesterase inhibition and serotonin 5-HT₆ receptor interaction.,  84  [PMID:37003157] [10.1016/j.bmc.2023.117256]

Source

Source(1):

• Scientific Literature