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

ID: ALA3628862

Chembl Id: CHEMBL3628862

PubChem CID: 122193814

Max Phase: Preclinical

Molecular Formula: C43H55N5O7

Molecular Weight: 753.94

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)cc1OCCCN1CCOCC1

Standard InChI:  InChI=1S/C43H55N5O7/c1-32-8-6-9-33(2)48(42(51)17-19-43(3,4)18-16-32)31-35-30-47(45-44-35)23-27-54-36-12-13-37(39(50)29-36)38(49)14-10-34-11-15-40(52-5)41(28-34)55-24-7-20-46-21-25-53-26-22-46/h9-17,19,28-30,50H,6-8,18,20-27,31H2,1-5H3/b14-10+,19-17+,32-16+,33-9+

Standard InChI Key:  VNYXZCOJHTZKIT-BSBHRCSMSA-N

Alternative Forms

1. Parent:

   

   ALA3628862

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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: 753.94

Molecular Weight (Monoisotopic): 753.4101

AlogP: 7.01

#Rotatable Bonds: 15

Polar Surface Area: 128.48

Molecular Species: NEUTRAL

HBA: 11

HBD: 1

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 7.10

CX Basic pKa: 6.71

CX LogP: 6.10

CX LogD: 6.02

Aromatic Rings: 3

Heavy Atoms: 55

QED Weighted: 0.07

Np Likeness Score: -0.07

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