Hexadecanoic acid 1-((S)-1,2,3,10-tetramethoxy-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-1H-[1,2,3]triazol-4-ylmethyl ester

ID: ALA4747139

PubChem CID: 101776851

Max Phase: Preclinical

Molecular Formula: C39H55N3O7

Molecular Weight: 677.88

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCC(=O)OCc1cn([C@H]2CCc3cc(OC)c(OC)c(OC)c3-c3ccc(OC)c(=O)cc32)nn1

Standard InChI:  InChI=1S/C39H55N3O7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36(44)49-27-29-26-42(41-40-29)32-22-20-28-24-35(46-3)38(47-4)39(48-5)37(28)30-21-23-34(45-2)33(43)25-31(30)32/h21,23-26,32H,6-20,22,27H2,1-5H3/t32-/m0/s1

Standard InChI Key:  HSIJCPJHXHABPS-YTTGMZPUSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4747139

   [1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]methyl hexadecanoate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 677.88

Molecular Weight (Monoisotopic): 677.4040

AlogP: 8.40

#Rotatable Bonds: 21

Polar Surface Area: 111.00

Molecular Species: NEUTRAL

HBA: 10

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 8.52

CX LogD: 8.52

Aromatic Rings: 3

Heavy Atoms: 49

QED Weighted: 0.08

Np Likeness Score: 0.17

References

1. Gracheva IA,Shchegravina ES,Schmalz HG,Beletskaya IP,Fedorov AY.  (2020)  Colchicine Alkaloids and Synthetic Analogues: Current Progress and Perspectives.,  63  (19.0): [PMID:32432867] [10.1021/acs.jmedchem.0c00222]

Source

Source(1):

• Scientific Literature