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

ID: ALA4162548

Chembl Id: CHEMBL4162548

PubChem CID: 145958490

Max Phase: Preclinical

Molecular Formula: C29H30ClN5O3

Molecular Weight: 495.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.N#Cc1ccccc1N1CCN(CC(O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)CC1

Standard InChI:  InChI=1S/C29H29N5O3.ClH/c30-19-22-9-7-8-14-26(22)33-17-15-32(16-18-33)20-25(35)21-34-27(36)29(31-28(34)37,23-10-3-1-4-11-23)24-12-5-2-6-13-24;/h1-14,25,35H,15-18,20-21H2,(H,31,37);1H

Standard InChI Key:  YJDIRPALFIZECR-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: 495.58

Molecular Weight (Monoisotopic): 495.2270

AlogP: 2.54

#Rotatable Bonds: 7

Polar Surface Area: 99.91

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.71

CX Basic pKa: 7.00

CX LogP: 3.35

CX LogD: 3.21

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.49

Np Likeness Score: -1.22

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