(2E,5E)-2,5-bis(4-((4-phenyl-1H-1,2,3-triazol-1-yl)methyl)-benzylidene)cyclopentanone

ID: ALA3104705

PubChem CID: 76313869

Max Phase: Preclinical

Molecular Formula: C37H30N6O

Molecular Weight: 574.69

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1/C(=C/c2ccc(Cn3cc(-c4ccccc4)nn3)cc2)CC/C1=C\c1ccc(Cn2cc(-c3ccccc3)nn2)cc1

Standard InChI:  InChI=1S/C37H30N6O/c44-37-33(21-27-11-15-29(16-12-27)23-42-25-35(38-40-42)31-7-3-1-4-8-31)19-20-34(37)22-28-13-17-30(18-14-28)24-43-26-36(39-41-43)32-9-5-2-6-10-32/h1-18,21-22,25-26H,19-20,23-24H2/b33-21+,34-22+

Standard InChI Key:  SGFZCAFEUGISMF-WXGDAXOSSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3104705

   (2E,5E)-2,5-bis[[4-[(4-phenyltriazol-1-yl)methyl]phenyl]methylidene]cyclopentan-1-one

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: 574.69

Molecular Weight (Monoisotopic): 574.2481

AlogP: 7.13

#Rotatable Bonds: 8

Polar Surface Area: 78.49

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 0.10

CX LogP: 8.76

CX LogD: 8.76

Aromatic Rings: 6

Heavy Atoms: 44

QED Weighted: 0.18

Np Likeness Score: -0.73

References

1. Braga SF, Alves ÉV, Ferreira RS, Fradico JR, Lage PS, Duarte MC, Ribeiro TG, Júnior PA, Romanha AJ, Tonini ML, Steindel M, Coelho EF, de Oliveira RB..  (2014)  Synthesis and evaluation of the antiparasitic activity of bis-(arylmethylidene) cycloalkanones.,  71  [PMID:24321832] [10.1016/j.ejmech.2013.11.011]

Source

Source(1):

• Scientific Literature