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ALDH1A3-IN-2

CAT: 0804-HY-144669-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-144669-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
ALDH1A3-IN-2 (Compound 15) is a potent inhibitor of ALDH1A3 with an IC50 of 1.29 μM. Aldehyde dehydrogenases (ALDHs) are overexpressed in various tumor types including prostate cancer. ALDH1A3-IN-2 has the potential for the research of cancer diseases[1].
CAS Number
886502-08-5
UNSPSC
12352005
Target
Aldehyde Dehydrogenase (ALDH)
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/aldh1a3-in-2.html
Purity
99.85
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
O=CC1=CC(C)=C(C=C1)N2CCCCC2
Molecular Formula
C13H17NO
Molecular Weight
203.28
References & Citations
[1]Ibrahim AIM, et al. Expansion of the 4- (Diethylamino) benzaldehyde Scaffold to Explore the Impact on Aldehyde Dehydrogenase Activity and Antiproliferative Activity in Prostate Cancer. J Med Chem. 2022 Mar 10;65 (5) :3833-3848.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
ALDH1

Chemical Information

Aldh1A3-IN-2
CAS Number886502-08-5
PubChem CID7148635
IUPAC Name3-methyl-4-piperidin-1-ylbenzaldehyde
Molecular FormulaC13H17NO
Molecular Weight203.28
XLogP2.7
Topological Polar Surface Area20.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count15
Formal Charge0
Complexity211
SMILES
CC1=C(C=CC(=C1)C=O)N2CCCCC2
InChI
InChI=1S/C13H17NO/c1-11-9-12(10-15)5-6-13(11)14-7-3-2-4-8-14/h5-6,9-10H,2-4,7-8H2,1H3
InChIKey
PFELXGCZCNQNEM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Aldh1A3-IN-2
CAS: 886502-08-5
CID: 7148635
Formula: C13H17NO
MW: 203.28
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight203.28
XLogP32.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass203.131014166
Monoisotopic Mass203.131014166
Topological Polar Surface Area20.3 Ų
Heavy Atom Count15
Formal Charge0
Complexity211
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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