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

ID: ALA4174681

Chembl Id: CHEMBL4174681

PubChem CID: 145951915

Max Phase: Preclinical

Molecular Formula: C24H30ClFN4O4

Molecular Weight: 456.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccccc1N1CCN(CC(O)CN2C(=O)NC(C)(c3cccc(F)c3)C2=O)CC1.Cl

Standard InChI:  InChI=1S/C24H29FN4O4.ClH/c1-24(17-6-5-7-18(25)14-17)22(31)29(23(32)26-24)16-19(30)15-27-10-12-28(13-11-27)20-8-3-4-9-21(20)33-2;/h3-9,14,19,30H,10-13,15-16H2,1-2H3,(H,26,32);1H

Standard InChI Key:  CANVNDRZRVVCMC-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: 456.52

Molecular Weight (Monoisotopic): 456.2173

AlogP: 1.78

#Rotatable Bonds: 7

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: 10.72

CX Basic pKa: 7.09

CX LogP: 2.25

CX LogD: 2.08

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.62

Np Likeness Score: -1.51

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