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ALDH1A1-IN-3

CAT: 0931-T64228-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T64228-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2439177-97-4
Target
Others, Dehydrogenase
Related Pathways
Others, Metabolism
Bioactivity
ALDH1A1-IN-3 is a good and selective inhibitor of aldehyde dehydrogenase 1A1 (ALDH1A1) (IC50: μM) .ALDH1A1-IN-3 is effective in improving glucose consumption in HepG2 cells.ALDH1A1-IN-3 can be used for studies to improve glucose metabolism.
Smiles
N(CC1=CC(C(F)(F)F)=CC=C1)(C(CCN2CCN(C(=O)C3=CC=C(C(C)C)C=C3)CC2)=O)C=4C(=O)N(C)C(=O)N(C)C4
Molecular Formula
C31H36F3N5O4
Molecular Weight
599.64
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Aldh1A1-IN-3
CAS Number2439177-97-4
PubChem CID164516872
IUPAC NameN-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-3-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
Molecular FormulaC31H36F3N5O4
Molecular Weight599.6
XLogP3.4
Topological Polar Surface Area84.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Heavy Atom Count43
Formal Charge0
Complexity1060
SMILES
CC(C)C1=CC=C(C=C1)C(=O)N2CCN(CC2)CCC(=O)N(CC3=CC(=CC=C3)C(F)(F)F)C4=CN(C(=O)N(C4=O)C)C
InChI
InChI=1S/C31H36F3N5O4/c1-21(2)23-8-10-24(11-9-23)28(41)38-16-14-37(15-17-38)13-12-27(40)39(26-20-35(3)30(43)36(4)29(26)42)19-22-6-5-7-25(18-22)31(32,33)34/h5-11,18,20-21H,12-17,19H2,1-4H3
InChIKey
SQMOQZDCIVMBQX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Aldh1A1-IN-3
CAS: 2439177-97-4
CID: 164516872
Formula: C31H36F3N5O4
MW: 599.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight599.6
XLogP33.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Exact Mass599.27193913
Monoisotopic Mass599.27193913
Topological Polar Surface Area84.5 Ų
Heavy Atom Count43
Formal Charge0
Complexity1060
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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