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

ID: ALA4476370

PubChem CID: 155538350

Max Phase: Preclinical

Molecular Formula: C24H30N6O4

Molecular Weight: 466.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=C2\NC(=O)N(CCCCN3CCN(c4ncccn4)CC3)C2=O)cc1OC

Standard InChI:  InChI=1S/C24H30N6O4/c1-33-20-7-6-18(17-21(20)34-2)16-19-22(31)30(24(32)27-19)11-4-3-10-28-12-14-29(15-13-28)23-25-8-5-9-26-23/h5-9,16-17H,3-4,10-15H2,1-2H3,(H,27,32)/b19-16-

Standard InChI Key:  VDAIMBDEXHXGBW-MNDPQUGUSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4476370

   ---

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: 466.54

Molecular Weight (Monoisotopic): 466.2329

AlogP: 1.99

#Rotatable Bonds: 9

Polar Surface Area: 100.13

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.61

CX Basic pKa: 7.62

CX LogP: 1.56

CX LogD: 1.25

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.34

Np Likeness Score: -1.26

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