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Chemical structure of IDO-IN-4

GC32899

IDO-IN-4

Also known as cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid

IDO-IN-4 (IDO-IN-4) is an indoleamine 2,3-dioxygenase 1 (IDO-1) inhibitor, extracted from patent WO2014150677A1, Compound example 1 enantiomer 1

ChemicalCAS1629125-65-0MW437.57FormulaC26H35N3O3
CAS number
1629125-65-0
Molecular weight
437.57
Formula
C26H35N3O3
Solubility
DMSO ： ≥ 100 mg/mL (228·53 mM);Water ： ＜ 0·1 mg/mL (insoluble)
InChIKey
VZYCPKLOYXSKAB-FGZHOGPDSA-N
Catalogue number
GC32899
Brand
GLPBIO
Computed properties PubChem CID 118676157 · XLogP 5.3 · TPSA 81.7 Ų · H-bond donors 3
XLogP
5.3
TPSA
81.7 Ų
H-bond donors
3
H-bond acceptors
4
Rotatable bonds
9
Heavy atoms
32

SMILES CC1=CC=C(C=C1)NC(=O)NC2=C(C=CC(=C2)[C@H]3C[C@H]3C(=O)O)N(CC(C)C)CC(C)C

Computed descriptors from PubChem (CID 118676157), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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