(1E,4E)-1-naphthyl-5-(3-methoxy-(4(1-(2-(2-oxo-2H-chromen-4-yloxy)ethyl)-1H-1,2,3-triazol-4-yl)methoxy)phenyl)penta-1,4-dien-3-one

ID: ALA3800149

Chembl Id: CHEMBL3800149

PubChem CID: 127047816

Max Phase: Preclinical

Molecular Formula: C36H29N3O6

Molecular Weight: 599.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(/C=C/C(=O)/C=C/c2cccc3ccccc23)ccc1OCc1cn(CCOc2cc(=O)oc3ccccc23)nn1

Standard InChI:  InChI=1S/C36H29N3O6/c1-42-35-21-25(13-16-29(40)17-15-27-9-6-8-26-7-2-3-10-30(26)27)14-18-33(35)44-24-28-23-39(38-37-28)19-20-43-34-22-36(41)45-32-12-5-4-11-31(32)34/h2-18,21-23H,19-20,24H2,1H3/b16-13+,17-15+

Standard InChI Key:  RBOSXOUBHNIQND-NLEMEUKFSA-N

Alternative Forms

1. Parent:

   

   ALA3800149

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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: 599.64

Molecular Weight (Monoisotopic): 599.2056

AlogP: 6.50

#Rotatable Bonds: 12

Polar Surface Area: 105.68

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.32

CX LogD: 6.32

Aromatic Rings: 6

Heavy Atoms: 45

QED Weighted: 0.12

Np Likeness Score: -0.56

References

1. Singh H, Kumar M, Nepali K, Gupta MK, Saxena AK, Sharma S, Bedi PMS..  (2016)  Triazole tethered C5-curcuminoid-coumarin based molecular hybrids as novel antitubulin agents: Design, synthesis, biological investigation and docking studies.,  116  [PMID:27060762] [10.1016/j.ejmech.2016.03.050]

Source

Source(1):

• Scientific Literature