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IND31119

CAT: 0013-GTR19209170-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19209170-02Size:50 mg
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Description
IND31119 is a selective small molecule inhibitor targeting the Plasmodium falciparum heat shock protein 90 (PfHsp90) while exhibiting minimal activity against human Hsp90 isoforms. This selectivity makes it a valuable chemical probe for investigating parasite biology and antimalarial drug discovery in both cellular and animal model studies.
CAS Number
1069556-73-5
Smiles
N (C (COC) =O) C=1C=2C (N (CCC (C) C) C1C (OC) =O) =NC=C (NC (CCC=C (C) C) C) C2
Molecular Formula
C25H38N4O4
Molecular Weight
458.59
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Methyl 3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)-5-(6-methylhept-5-en-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
CAS Number1069556-73-5
PubChem CID45162180
IUPAC Namemethyl 3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)-5-(6-methylhept-5-en-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
Molecular FormulaC25H38N4O4
Molecular Weight458.6
XLogP5.4
Topological Polar Surface Area94.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count13
Heavy Atom Count33
Formal Charge0
Complexity665
SMILES
CC(C)CCN1C(=C(C2=C1N=CC(=C2)NC(C)CCC=C(C)C)NC(=O)COC)C(=O)OC
InChI
InChI=1S/C25H38N4O4/c1-16(2)9-8-10-18(5)27-19-13-20-22(28-21(30)15-32-6)23(25(31)33-7)29(12-11-17(3)4)24(20)26-14-19/h9,13-14,17-18,27H,8,10-12,15H2,1-7H3,(H,28,30)
InChIKey
LWTZIZCUKHLGJW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Methyl 3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)-5-(6-methylhept-5-en-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
CAS: 1069556-73-5
CID: 45162180
Formula: C25H38N4O4
MW: 458.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight458.6
XLogP35.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count13
Exact Mass458.28930571
Monoisotopic Mass458.28930571
Topological Polar Surface Area94.5 Ų
Heavy Atom Count33
Formal Charge0
Complexity665
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
T71503-01IND31119

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