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ALDH1A3-IN-1

CAT: 0931-T60550-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T60550-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1695970-90-1
Target
Dehydrogenase, Others
Related Pathways
Metabolism, Others
Bioactivity
ALDH1A3-IN-1 (Compound 14) is a potent inhibitor of ALDH1A3, with IC50 = 0.63 μM and Ki = 0.46 μM, and is utilized in prostate cancer research [1].
Smiles
N(CCC)(CCC)C1=C(Br)C=C(C=O)C=C1
Molecular Formula
C13H18BrNO
Molecular Weight
284.19
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Aldh1A3-IN-1
CAS Number1695970-90-1
PubChem CID108276331
IUPAC Name3-bromo-4-(dipropylamino)benzaldehyde
Molecular FormulaC13H18BrNO
Molecular Weight284.19
XLogP4
Topological Polar Surface Area20.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
Heavy Atom Count16
Formal Charge0
Complexity204
SMILES
CCCN(CCC)C1=C(C=C(C=C1)C=O)Br
InChI
InChI=1S/C13H18BrNO/c1-3-7-15(8-4-2)13-6-5-11(10-16)9-12(13)14/h5-6,9-10H,3-4,7-8H2,1-2H3
InChIKey
WIBRZAPMVFXQDF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Aldh1A3-IN-1
CAS: 1695970-90-1
CID: 108276331
Formula: C13H18BrNO
MW: 284.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight284.19
XLogP34
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
Exact Mass283.05718
Monoisotopic Mass283.05718
Topological Polar Surface Area20.3 Ų
Heavy Atom Count16
Formal Charge0
Complexity204
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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