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

ID: ALA4170613

Chembl Id: CHEMBL4170613

PubChem CID: 145950881

Max Phase: Preclinical

Molecular Formula: C24H27BrClN5O3

Molecular Weight: 512.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(c2ccc(Br)cc2)NC(=O)N(CC(O)CN2CCN(c3ccccc3C#N)CC2)C1=O.Cl

Standard InChI:  InChI=1S/C24H26BrN5O3.ClH/c1-24(18-6-8-19(25)9-7-18)22(32)30(23(33)27-24)16-20(31)15-28-10-12-29(13-11-28)21-5-3-2-4-17(21)14-26;/h2-9,20,31H,10-13,15-16H2,1H3,(H,27,33);1H

Standard InChI Key:  HIYLYIWKFMVSIA-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: 512.41

Molecular Weight (Monoisotopic): 511.1219

AlogP: 2.27

#Rotatable Bonds: 6

Polar Surface Area: 99.91

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.65

CX Basic pKa: 7.00

CX LogP: 2.89

CX LogD: 2.75

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.58

Np Likeness Score: -1.51

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