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

ID: ALA4170484

Chembl Id: CHEMBL4170484

PubChem CID: 145956064

Max Phase: Preclinical

Molecular Formula: C29H33ClN4O4

Molecular Weight: 500.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccccc1N1CCN(CC(O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)CC1.Cl

Standard InChI:  InChI=1S/C29H32N4O4.ClH/c1-37-26-15-9-8-14-25(26)32-18-16-31(17-19-32)20-24(34)21-33-27(35)29(30-28(33)36,22-10-4-2-5-11-22)23-12-6-3-7-13-23;/h2-15,24,34H,16-21H2,1H3,(H,30,36);1H

Standard InChI Key:  ALDWMTGDTLFJRU-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: 500.60

Molecular Weight (Monoisotopic): 500.2424

AlogP: 2.67

#Rotatable Bonds: 8

Polar Surface Area: 85.35

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.72

CX Basic pKa: 7.09

CX LogP: 3.34

CX LogD: 3.17

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.46

Np Likeness Score: -1.04

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