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NCT-501 hydrochloride

CAT: 0013-GTR19189440-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19189440-01Size:1 mg
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Description
NCT-501 hydrochloride is a potent and selective ALDH1A1 inhibitor derived from theophylline, with an IC50 of 40 nM. It shows >1000-fold selectivity over other ALDH isoforms. This tool compound is used in cancer stem cell research and has been applied in both in vitro and in vivo studies to investigate tumorigenesis and chemoresistance.
CAS Number
2080306-22-3
Field of Research
Metabolism Research
Smiles
Cl.CC (C) CCn1c (CN2CCN (CC2) C (=O) C2CC2) nc2n (C) c (=O) n (C) c (=O) c12
Molecular Formula
C21H33ClN6O3
Molecular Weight
452.98
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

NCT-501 (hydrochloride)
CAS Number2080306-22-3
PubChem CID124201852
IUPAC Name8-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione;hydrochloride
Molecular FormulaC21H33ClN6O3
Molecular Weight453.0
Topological Polar Surface Area82
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count31
Formal Charge0
Complexity688
SMILES
CC(C)CCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CN3CCN(CC3)C(=O)C4CC4.Cl
InChI
InChI=1S/C21H32N6O3.ClH/c1-14(2)7-8-27-16(22-18-17(27)20(29)24(4)21(30)23(18)3)13-25-9-11-26(12-10-25)19(28)15-5-6-15;/h14-15H,5-13H2,1-4H3;1H
InChIKey
MQNBJYUQFQUJQZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of NCT-501 (hydrochloride)
CAS: 2080306-22-3
CID: 124201852
Formula: C21H33ClN6O3
MW: 453.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight453.0
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass452.2302666
Monoisotopic Mass452.2302666
Topological Polar Surface Area82 Ų
Heavy Atom Count31
Formal Charge0
Complexity688
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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