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

ID: ALA4176588

Chembl Id: CHEMBL4176588

PubChem CID: 145974087

Max Phase: Preclinical

Molecular Formula: C25H33ClN4O4

Molecular Weight: 452.56

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccccc1N1CCN(CC(O)CN2C(=O)NC(C)(c3ccc(C)cc3)C2=O)CC1.Cl

Standard InChI:  InChI=1S/C25H32N4O4.ClH/c1-18-8-10-19(11-9-18)25(2)23(31)29(24(32)26-25)17-20(30)16-27-12-14-28(15-13-27)21-6-4-5-7-22(21)33-3;/h4-11,20,30H,12-17H2,1-3H3,(H,26,32);1H

Standard InChI Key:  GQGXFFRBMBQASB-UHFFFAOYSA-N

Associated Targets(Human)

DRD2 Tclin Dopamine D2 receptor (23596 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HTR7 Tclin Serotonin 7 (5-HT7) receptor (5576 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Adra1b Adrenergic receptor alpha-1 (5652 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Adra2c Adrenergic receptor alpha-2 (3313 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Adrb1 Beta-1 adrenergic receptor (551 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 452.56Molecular Weight (Monoisotopic): 452.2424AlogP: 1.95#Rotatable Bonds: 7
Polar Surface Area: 85.35Molecular Species: NEUTRALHBA: 6HBD: 2
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 11.10CX Basic pKa: 7.09CX LogP: 2.62CX LogD: 2.45
Aromatic Rings: 2Heavy Atoms: 33QED Weighted: 0.63Np Likeness Score: -1.31

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