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

ID: ALA4163626

Chembl Id: CHEMBL4163626

PubChem CID: 145959257

Max Phase: Preclinical

Molecular Formula: C31H37ClN4O4

Molecular Weight: 528.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C2(C)NC(=O)N(CC(O)CN3CCN(C(c4ccccc4)c4ccccc4)CC3)C2=O)cc1.Cl

Standard InChI:  InChI=1S/C31H36N4O4.ClH/c1-31(25-13-15-27(39-2)16-14-25)29(37)35(30(38)32-31)22-26(36)21-33-17-19-34(20-18-33)28(23-9-5-3-6-10-23)24-11-7-4-8-12-24;/h3-16,26,28,36H,17-22H2,1-2H3,(H,32,38);1H

Standard InChI Key:  MALSJBCWTXGIHN-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: 528.65

Molecular Weight (Monoisotopic): 528.2737

AlogP: 3.23

#Rotatable Bonds: 9

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: 10.90

CX Basic pKa: 7.85

CX LogP: 3.73

CX LogD: 3.15

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.42

Np Likeness Score: -1.03

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