Octadecanoic 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: ALA4765034

PubChem CID: 101776849

Max Phase: Preclinical

Molecular Formula: C41H59N3O7

Molecular Weight: 705.94

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C41H59N3O7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-38(46)51-29-31-28-44(43-42-31)34-24-22-30-26-37(48-3)40(49-4)41(50-5)39(30)32-23-25-36(47-2)35(45)27-33(32)34/h23,25-28,34H,6-22,24,29H2,1-5H3/t34-/m0/s1

Standard InChI Key:  WIWMJSBAYBIKAJ-UMSFTDKQSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4765034

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

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: 705.94

Molecular Weight (Monoisotopic): 705.4353

AlogP: 9.18

#Rotatable Bonds: 23

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: 9.41

CX LogD: 9.41

Aromatic Rings: 3

Heavy Atoms: 51

QED Weighted: 0.07

Np Likeness Score: 0.16

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