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

ID: ALA3628861

Chembl Id: CHEMBL3628861

PubChem CID: 122193813

Max Phase: Preclinical

Molecular Formula: C36H42N4O4

Molecular Weight: 594.76

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/C1=C\CC(C)(C)/C=C/C(=O)N(Cc2cn(CCOc3ccc(C(=O)/C=C/c4ccc(C)cc4)c(O)c3)nn2)/C(C)=C/CC1

Standard InChI:  InChI=1S/C36H42N4O4/c1-26-7-6-8-28(3)40(35(43)18-20-36(4,5)19-17-26)25-30-24-39(38-37-30)21-22-44-31-14-15-32(34(42)23-31)33(41)16-13-29-11-9-27(2)10-12-29/h8-18,20,23-24,42H,6-7,19,21-22,25H2,1-5H3/b16-13+,20-18+,26-17+,28-8+

Standard InChI Key:  CFSLAOSSBLNXQG-SMVZJLNCSA-N

Alternative Forms

1. Parent:

   

   ALA3628861

   ---

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: 594.76

Molecular Weight (Monoisotopic): 594.3206

AlogP: 7.21

#Rotatable Bonds: 9

Polar Surface Area: 97.55

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.10

CX Basic pKa: 0.07

CX LogP: 7.58

CX LogD: 7.11

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.16

Np Likeness Score: 0.21

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