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

ID: ALA3628860

Chembl Id: CHEMBL3628860

PubChem CID: 122193812

Max Phase: Preclinical

Molecular Formula: C38H46N4O7

Molecular Weight: 670.81

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(/C=C/C(=O)c2ccc(OCCn3cc(CN4C(=O)/C=C/C(C)(C)C/C=C(\C)CC/C=C/4C)nn3)cc2O)cc(OC)c1OC

Standard InChI:  InChI=1S/C38H46N4O7/c1-26-9-8-10-27(2)42(36(45)16-18-38(3,4)17-15-26)25-29-24-41(40-39-29)19-20-49-30-12-13-31(33(44)23-30)32(43)14-11-28-21-34(46-5)37(48-7)35(22-28)47-6/h10-16,18,21-24,44H,8-9,17,19-20,25H2,1-7H3/b14-11+,18-16+,26-15+,27-10+

Standard InChI Key:  IRYQUQPAWZECEH-ARHKXJQWSA-N

Alternative Forms

1. Parent:

   

   ALA3628860

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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: 670.81

Molecular Weight (Monoisotopic): 670.3366

AlogP: 6.93

#Rotatable Bonds: 12

Polar Surface Area: 125.24

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 7.10

CX Basic pKa: 0.07

CX LogP: 6.59

CX LogD: 6.12

Aromatic Rings: 3

Heavy Atoms: 49

QED Weighted: 0.12

Np Likeness Score: 0.33

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