(Z)-5-(3,4-dimethoxybenzylidene)-3-(4-(4-(2-methoxyphenyl)piperazine-1-yl)butyl)-imidazolidine-2,4-dione

ID: ALA4558286

PubChem CID: 155557720

Max Phase: Preclinical

Molecular Formula: C27H34N4O5

Molecular Weight: 494.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=C2\NC(=O)N(CCCCN3CCN(c4ccccc4OC)CC3)C2=O)cc1OC

Standard InChI:  InChI=1S/C27H34N4O5/c1-34-23-9-5-4-8-22(23)30-16-14-29(15-17-30)12-6-7-13-31-26(32)21(28-27(31)33)18-20-10-11-24(35-2)25(19-20)36-3/h4-5,8-11,18-19H,6-7,12-17H2,1-3H3,(H,28,33)/b21-18-

Standard InChI Key:  QIDYVSYCHRPJFP-UZYVYHOESA-N

Molfile:  

 
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 35 36  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4558286

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 494.59

Molecular Weight (Monoisotopic): 494.2529

AlogP: 3.21

#Rotatable Bonds: 10

Polar Surface Area: 83.58

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.61

CX Basic pKa: 7.89

CX LogP: 2.63

CX LogD: 2.14

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.31

Np Likeness Score: -1.04

References

1. Czopek A, Bucki A, Kołaczkowski M, Zagórska A, Drop M, Pawłowski M, Siwek A, Głuch-Lutwin M, Pękala E, Chrzanowska A, Struga M, Partyka A, Wesołowska A..  (2019)  Novel multitarget 5-arylidenehydantoins with arylpiperazinealkyl fragment: Pharmacological evaluation and investigation of cytotoxicity and metabolic stability.,  27  (18): [PMID:31383628] [10.1016/j.bmc.2019.07.046]

Source

Source(1):

• Scientific Literature