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Chemical structure of 9c(i472)

GC45960

9c(i472)

Also known as ethyl 6-chloro-3-[(E)-3-[(2-methoxyphenyl)methylamino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylate

9c(i472) is a potent inhibitor of 15-LOX-1 (15-lipoxygenase-1) with an IC50 value of 0·19 μM

ChemicalCAS2349374-37-2MW412.9FormulaC22H21ClN2O4
CAS number
2349374-37-2
Molecular weight
412.9
Formula
C22H21ClN2O4
Solubility
DMSO ： 10 mg/mL (24·22 mM; Need ultrasonic)
InChIKey
BRMZRDPEXXAZRV-ZHACJKMWSA-N
Catalogue number
GC45960
Brand
GLPBIO
Computed properties PubChem CID 145874872 · XLogP 4.4 · TPSA 80.4 Ų · H-bond donors 2
XLogP
4.4
TPSA
80.4 Ų
H-bond donors
2
H-bond acceptors
4
Rotatable bonds
8
Heavy atoms
29

SMILES CCOC(=O)C1=C(C2=C(N1)C=C(C=C2)Cl)/C=C/C(=O)NCC3=CC=CC=C3OC

Computed descriptors from PubChem (CID 145874872), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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