(3E,7E,11E)-1-(3-(4-((E)-3-(3,4,5-trimethoxyphenyl)acryloyl)phenoxy)propyl)-5,5,8,12-tetramethylazacyclododeca-3,7,11-trien-2-one

ID: ALA3628867

Chembl Id: CHEMBL3628867

PubChem CID: 122193819

Max Phase: Preclinical

Molecular Formula: C36H45NO6

Molecular Weight: 587.76

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(/C=C/C(=O)c2ccc(OCCCN3C(=O)/C=C/C(C)(C)C/C=C(\C)CC/C=C/3C)cc2)cc(OC)c1OC

Standard InChI:  InChI=1S/C36H45NO6/c1-26-10-8-11-27(2)37(34(39)19-21-36(3,4)20-18-26)22-9-23-43-30-15-13-29(14-16-30)31(38)17-12-28-24-32(40-5)35(42-7)33(25-28)41-6/h11-19,21,24-25H,8-10,20,22-23H2,1-7H3/b17-12+,21-19+,26-18+,27-11+

Standard InChI Key:  YYXHCRLWLGTNHZ-WSVFRLAUSA-N

Alternative Forms

1. Parent:

   

   ALA3628867

   ---

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: 587.76

Molecular Weight (Monoisotopic): 587.3247

AlogP: 7.82

#Rotatable Bonds: 11

Polar Surface Area: 74.30

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.45

CX LogD: 6.45

Aromatic Rings: 2

Heavy Atoms: 43

QED Weighted: 0.12

Np Likeness Score: 0.65

References

1. Truong VV, Nam TD, Hung TN, Nga NT, Quan PM, Chinh LV, Jung SH..  (2015)  Synthesis and anti-proliferative activity of novel azazerumbone conjugates with chalcones.,  25  (22): [PMID:26459207] [10.1016/j.bmcl.2015.09.069]

Source

Source(1):

• Scientific Literature