3,5-Dimethyl-5-phenyl-1-(5-(4-phenylpiperazin-1-yl)pentyl)imidazolidine-2,4-dione hydrochloride

ID: ALA3233665

Chembl Id: CHEMBL3233665

PubChem CID: 90654833

Max Phase: Preclinical

Molecular Formula: C26H35ClN4O2

Molecular Weight: 434.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1C(=O)N(CCCCCN2CCN(c3ccccc3)CC2)C(C)(c2ccccc2)C1=O.Cl

Standard InChI:  InChI=1S/C26H34N4O2.ClH/c1-26(22-12-6-3-7-13-22)24(31)27(2)25(32)30(26)17-11-5-10-16-28-18-20-29(21-19-28)23-14-8-4-9-15-23;/h3-4,6-9,12-15H,5,10-11,16-21H2,1-2H3;1H

Standard InChI Key:  GELFDQDYMKEZRK-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: 434.58

Molecular Weight (Monoisotopic): 434.2682

AlogP: 3.79

#Rotatable Bonds: 8

Polar Surface Area: 47.10

Molecular Species: BASE

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.55

CX LogP: 4.15

CX LogD: 2.97

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.47

Np Likeness Score: -0.87

References

1. Handzlik J, Bojarski AJ, Satała G, Kubacka M, Sadek B, Ashoor A, Siwek A, Więcek M, Kucwaj K, Filipek B, Kieć-Kononowicz K..  (2014)  SAR-studies on the importance of aromatic ring topologies in search for selective 5-HT(7) receptor ligands among phenylpiperazine hydantoin derivatives.,  78  [PMID:24691057] [10.1016/j.ejmech.2014.01.065]

Source

Source(1):

• Scientific Literature