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ALDH3A1-IN-2

CAT: 0804-HY-144671Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-144671Size:1 Each
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Description
ALDH3A1-IN-2 (Compound 19) is a potent inhibitor of ALDH3A1 with an IC50 of 1.29 μM. Aldehyde dehydrogenases (ALDHs) are overexpressed in various tumor types including prostate cancer. ALDH3A1-IN-2 has the potential for the research of cancer diseases[1].
CAS Number
374635-48-0
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/aldh3a1-in-2.html
Solubility
10 mM in DMSO
Smiles
O=CC1=CC([N+]([O-])=O)=C(C=C1)N(CC)CC
Molecular Formula
C11H14N2O3
Molecular Weight
222.24
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
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
ALDH3

Chemical Information

Aldh3A1-IN-2
CAS Number374635-48-0
PubChem CID20109537
IUPAC Name4-(diethylamino)-3-nitrobenzaldehyde
Molecular FormulaC11H14N2O3
Molecular Weight222.24
XLogP2.1
Topological Polar Surface Area66.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count16
Formal Charge0
Complexity248
SMILES
CCN(CC)C1=C(C=C(C=C1)C=O)[N+](=O)[O-]
InChI
InChI=1S/C11H14N2O3/c1-3-12(4-2)10-6-5-9(8-14)7-11(10)13(15)16/h5-8H,3-4H2,1-2H3
InChIKey
GAIBXTKNUDDQMR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Aldh3A1-IN-2
CAS: 374635-48-0
CID: 20109537
Formula: C11H14N2O3
MW: 222.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight222.24
XLogP32.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass222.10044231
Monoisotopic Mass222.10044231
Topological Polar Surface Area66.1 Ų
Heavy Atom Count16
Formal Charge0
Complexity248
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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