(3E,7E,11E)-1-((1-(2-(3-hydroxy-4-((E)-3-(4-methoxyphenyl)acryloyl)phenoxy)ethyl)-1H-1,2,3-triazol-4-yl)methyl)-5,5,8,12-tetramethylazacyclododeca-3,7,11-trien-2-one

ID: ALA3628857

Chembl Id: CHEMBL3628857

PubChem CID: 122193809

Max Phase: Preclinical

Molecular Formula: C36H42N4O5

Molecular Weight: 610.76

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=C/C(=O)c2ccc(OCCn3cc(CN4C(=O)/C=C/C(C)(C)C/C=C(\C)CC/C=C/4C)nn3)cc2O)cc1

Standard InChI:  InChI=1S/C36H42N4O5/c1-26-7-6-8-27(2)40(35(43)18-20-36(3,4)19-17-26)25-29-24-39(38-37-29)21-22-45-31-14-15-32(34(42)23-31)33(41)16-11-28-9-12-30(44-5)13-10-28/h8-18,20,23-24,42H,6-7,19,21-22,25H2,1-5H3/b16-11+,20-18+,26-17+,27-8+

Standard InChI Key:  MRLQCFABTYZXEB-WRCUVNKMSA-N

Alternative Forms

1. Parent:

   

   ALA3628857

   ---

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: 610.76

Molecular Weight (Monoisotopic): 610.3155

AlogP: 6.91

#Rotatable Bonds: 10

Polar Surface Area: 106.78

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.10

CX Basic pKa: 0.07

CX LogP: 6.91

CX LogD: 6.44

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.15

Np Likeness Score: 0.27

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