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

ID: ALA3628864

Chembl Id: CHEMBL3628864

PubChem CID: 122193816

Max Phase: Preclinical

Molecular Formula: C34H41NO4

Molecular Weight: 527.71

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=C/C(=O)c2ccc(OCCCN3C(=O)/C=C/C(C)(C)C/C=C(\C)CC/C=C/3C)cc2)cc1

Standard InChI:  InChI=1S/C34H41NO4/c1-26-8-6-9-27(2)35(33(37)21-23-34(3,4)22-20-26)24-7-25-39-31-17-13-29(14-18-31)32(36)19-12-28-10-15-30(38-5)16-11-28/h9-21,23H,6-8,22,24-25H2,1-5H3/b19-12+,23-21+,26-20+,27-9+

Standard InChI Key:  KUAUAWMAMJTSSG-DMHWTROISA-N

Alternative Forms

1. Parent:

   

   ALA3628864

   ---

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: 527.71

Molecular Weight (Monoisotopic): 527.3036

AlogP: 7.81

#Rotatable Bonds: 9

Polar Surface Area: 55.84

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.77

CX LogD: 6.77

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.14

Np Likeness Score: 0.62

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