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

ID: ALA4171652

Chembl Id: CHEMBL4171652

PubChem CID: 145949220

Max Phase: Preclinical

Molecular Formula: C25H30ClN5O4

Molecular Weight: 463.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C2(C)NC(=O)N(CC(O)CN3CCN(c4ccccc4C#N)CC3)C2=O)cc1.Cl

Standard InChI:  InChI=1S/C25H29N5O4.ClH/c1-25(19-7-9-21(34-2)10-8-19)23(32)30(24(33)27-25)17-20(31)16-28-11-13-29(14-12-28)22-6-4-3-5-18(22)15-26;/h3-10,20,31H,11-14,16-17H2,1-2H3,(H,27,33);1H

Standard InChI Key:  RKJCOBOHNHRAJW-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: 463.54

Molecular Weight (Monoisotopic): 463.2220

AlogP: 1.52

#Rotatable Bonds: 7

Polar Surface Area: 109.14

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.86

CX Basic pKa: 7.00

CX LogP: 1.97

CX LogD: 1.82

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.60

Np Likeness Score: -1.39

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