(1E,4E)-1-(3,4,5-trimethoxyphenyl)-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: ALA3799494

Chembl Id: CHEMBL3799494

PubChem CID: 127045891

Max Phase: Preclinical

Molecular Formula: C35H33N3O9

Molecular Weight: 639.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(/C=C/C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)ccc1OCc1cn(CCOc2cc(=O)oc3ccccc23)nn1

Standard InChI:  InChI=1S/C35H33N3O9/c1-41-31-17-23(9-12-26(39)13-10-24-18-32(42-2)35(44-4)33(19-24)43-3)11-14-29(31)46-22-25-21-38(37-36-25)15-16-45-30-20-34(40)47-28-8-6-5-7-27(28)30/h5-14,17-21H,15-16,22H2,1-4H3/b12-9+,13-10+

Standard InChI Key:  IVKKWVXMLWHWOJ-JOWSBRCASA-N

Alternative Forms

1. Parent:

   

   ALA3799494

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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: 639.66

Molecular Weight (Monoisotopic): 639.2217

AlogP: 5.37

#Rotatable Bonds: 15

Polar Surface Area: 133.37

Molecular Species: NEUTRAL

HBA: 12

HBD: 0

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.86

CX LogD: 4.86

Aromatic Rings: 5

Heavy Atoms: 47

QED Weighted: 0.11

Np Likeness Score: -0.36

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