(1E,4E)-1-(3,4-dimethoxyphenyl)-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: ALA3797389

Chembl Id: CHEMBL3797389

PubChem CID: 127045892

Max Phase: Preclinical

Molecular Formula: C34H31N3O8

Molecular Weight: 609.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=C/C(=O)/C=C/c2ccc(OCc3cn(CCOc4cc(=O)oc5ccccc45)nn3)c(OC)c2)cc1OC

Standard InChI:  InChI=1S/C34H31N3O8/c1-40-29-14-10-23(18-32(29)41-2)8-12-26(38)13-9-24-11-15-30(33(19-24)42-3)44-22-25-21-37(36-35-25)16-17-43-31-20-34(39)45-28-7-5-4-6-27(28)31/h4-15,18-21H,16-17,22H2,1-3H3/b12-8+,13-9+

Standard InChI Key:  KMODHBAKROAZAJ-QHKWOANTSA-N

Alternative Forms

1. Parent:

   

   ALA3797389

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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: 609.64

Molecular Weight (Monoisotopic): 609.2111

AlogP: 5.36

#Rotatable Bonds: 14

Polar Surface Area: 124.14

Molecular Species: NEUTRAL

HBA: 11

HBD: 0

#RO5 Violations: 3

HBA (Lipinski): 11

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.02

CX LogD: 5.02

Aromatic Rings: 5

Heavy Atoms: 45

QED Weighted: 0.12

Np Likeness Score: -0.45

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