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

ID: ALA4531761

PubChem CID: 155546595

Max Phase: Preclinical

Molecular Formula: C30H36Cl2N4O4

Molecular Weight: 587.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=C2\NC(=O)N(CCCCN3CCN(c4cccc(Cl)c4Cl)CC3)C2=O)cc1OC1CCCC1

Standard InChI:  InChI=1S/C30H36Cl2N4O4/c1-39-26-12-11-21(20-27(26)40-22-7-2-3-8-22)19-24-29(37)36(30(38)33-24)14-5-4-13-34-15-17-35(18-16-34)25-10-6-9-23(31)28(25)32/h6,9-12,19-20,22H,2-5,7-8,13-18H2,1H3,(H,33,38)/b24-19-

Standard InChI Key:  JRGUQARZOWLZRD-CLCOLTQESA-N

Molfile:  

 
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   28.3474  -26.1030    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   29.9809  -26.1036    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4531761

   ---

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: 587.55

Molecular Weight (Monoisotopic): 586.2114

AlogP: 5.82

#Rotatable Bonds: 10

Polar Surface Area: 74.35

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.60

CX Basic pKa: 7.31

CX LogP: 5.48

CX LogD: 5.22

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.21

Np Likeness Score: -0.92

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