(Z)-5-(3-cyclopentyloxy-4-methoxybenzylidene)-3-(3-(4-(pirimidin-2-yl)piperazine-1-yl)propyl)-imidazolidine-2,4-dione

ID: ALA4569899

PubChem CID: 155551704

Max Phase: Preclinical

Molecular Formula: C27H34N6O4

Molecular Weight: 506.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=C2\NC(=O)N(CCCN3CCN(c4ncccn4)CC3)C2=O)cc1OC1CCCC1

Standard InChI:  InChI=1S/C27H34N6O4/c1-36-23-9-8-20(19-24(23)37-21-6-2-3-7-21)18-22-25(34)33(27(35)30-22)13-5-12-31-14-16-32(17-15-31)26-28-10-4-11-29-26/h4,8-11,18-19,21H,2-3,5-7,12-17H2,1H3,(H,30,35)/b22-18-

Standard InChI Key:  PWLAIAZTOQLLDA-PYCFMQQDSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4569899

   ---

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: 506.61

Molecular Weight (Monoisotopic): 506.2642

AlogP: 2.91

#Rotatable Bonds: 9

Polar Surface Area: 100.13

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.60

CX Basic pKa: 7.20

CX LogP: 2.51

CX LogD: 2.30

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.41

Np Likeness Score: -1.03

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