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

ID: ALA3628863

Chembl Id: CHEMBL3628863

PubChem CID: 122193815

Max Phase: Preclinical

Molecular Formula: C38H46N4O4

Molecular Weight: 622.81

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(C)C)cc4)c(O)c3)nn2)/C(C)=C/CC1

Standard InChI:  InChI=1S/C38H46N4O4/c1-27(2)31-13-10-30(11-14-31)12-17-35(43)34-16-15-33(24-36(34)44)46-23-22-41-25-32(39-40-41)26-42-29(4)9-7-8-28(3)18-20-38(5,6)21-19-37(42)45/h9-19,21,24-25,27,44H,7-8,20,22-23,26H2,1-6H3/b17-12+,21-19+,28-18+,29-9+

Standard InChI Key:  LPSMAENIUVTUPX-IMBHLXLESA-N

Alternative Forms

1. Parent:

   

   ALA3628863

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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: 622.81

Molecular Weight (Monoisotopic): 622.3519

AlogP: 8.03

#Rotatable Bonds: 10

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: 8.31

CX LogD: 7.84

Aromatic Rings: 3

Heavy Atoms: 46

QED Weighted: 0.14

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