rac-5-Phenyl-3-(3-(4-(2-ethoxyphenyl)piperazin-1-yl)-2-hydroxypropyl)-5-methylimidazolidine-2,4-dione hydrochloride

ID: ALA4176950

Chembl Id: CHEMBL4176950

PubChem CID: 145973853

Max Phase: Preclinical

Molecular Formula: C25H33ClN4O4

Molecular Weight: 452.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1ccccc1N1CCN(CC(O)CN2C(=O)NC(C)(c3ccccc3)C2=O)CC1.Cl

Standard InChI:  InChI=1S/C25H32N4O4.ClH/c1-3-33-22-12-8-7-11-21(22)28-15-13-27(14-16-28)17-20(30)18-29-23(31)25(2,26-24(29)32)19-9-5-4-6-10-19;/h4-12,20,30H,3,13-18H2,1-2H3,(H,26,32);1H

Standard InChI Key:  PLKUAUPLKWGNNK-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 452.56

Molecular Weight (Monoisotopic): 452.2424

AlogP: 2.04

#Rotatable Bonds: 8

Polar Surface Area: 85.35

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.04

CX Basic pKa: 7.09

CX LogP: 2.47

CX LogD: 2.29

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.60

Np Likeness Score: -1.33

References

1. Kucwaj-Brysz K, Kurczab R, Jastrzębska-Więsek M, Żesławska E, Satała G, Nitek W, Partyka A, Siwek A, Jankowska A, Wesołowska A, Kieć-Kononowicz K, Handzlik J..  (2018)  Computer-aided insights into receptor-ligand interaction for novel 5-arylhydantoin derivatives as serotonin 5-HT7 receptor agents with antidepressant activity.,  147  [PMID:29425815] [10.1016/j.ejmech.2018.01.093]

Source

Source(1):

• Scientific Literature