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

ID: ALA3628868

Chembl Id: CHEMBL3628868

PubChem CID: 122193820

Max Phase: Preclinical

Molecular Formula: C34H41NO3

Molecular Weight: 511.71

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/C1=C\CC(C)(C)/C=C/C(=O)N(CCCOc2ccc(C(=O)/C=C/c3ccc(C)cc3)cc2)/C(C)=C/CC1

Standard InChI:  InChI=1S/C34H41NO3/c1-26-8-6-9-28(3)35(33(37)21-23-34(4,5)22-20-26)24-7-25-38-31-17-15-30(16-18-31)32(36)19-14-29-12-10-27(2)11-13-29/h9-21,23H,6-8,22,24-25H2,1-5H3/b19-14+,23-21+,26-20+,28-9+

Standard InChI Key:  WHOKOUKUFFYJHZ-HXLUPKFWSA-N

Alternative Forms

1. Parent:

   

   ALA3628868

   ---

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: 511.71

Molecular Weight (Monoisotopic): 511.3086

AlogP: 8.11

#Rotatable Bonds: 8

Polar Surface Area: 46.61

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 7.44

CX LogD: 7.44

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.16

Np Likeness Score: 0.56

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