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

ID: ALA4162279

Chembl Id: CHEMBL4162279

PubChem CID: 145959706

Max Phase: Preclinical

Molecular Formula: C24H28ClN5O3

Molecular Weight: 433.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(c2ccccc2)NC(=O)N(CC(O)CN2CCN(c3ccccc3C#N)CC2)C1=O.Cl

Standard InChI:  InChI=1S/C24H27N5O3.ClH/c1-24(19-8-3-2-4-9-19)22(31)29(23(32)26-24)17-20(30)16-27-11-13-28(14-12-27)21-10-6-5-7-18(21)15-25;/h2-10,20,30H,11-14,16-17H2,1H3,(H,26,32);1H

Standard InChI Key:  UPEIOYHNUXXEJN-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: 433.51

Molecular Weight (Monoisotopic): 433.2114

AlogP: 1.51

#Rotatable Bonds: 6

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: 11.02

CX Basic pKa: 7.00

CX LogP: 2.13

CX LogD: 1.98

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.67

Np Likeness Score: -1.45

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