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AP-III-a4 hydrochloride

CAT: 0013-GTR19184296-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19184296-01Size:100 mg
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Description
AP-III-a4 hydrochloride (ENOblock hydrochloride) is a non-substrate analog inhibitor of enolase. It has been shown to inhibit cancer cell metastasis in vivo and influence glucose homeostasis, making it a useful tool for metabolic and cancer research in both in vitro and in vivo experimental models.
CAS Number
2070014-95-6
Field of Research
Metabolism Research
Smiles
O=C (CC1=CC=C (NC2=NC (NCC3CCCCC3) =NC (NCC4=CC=C (C=C4) F) =N2) C=C1) NCCOCCOCCN.Cl
Molecular Formula
C31H44ClFN8O3
Molecular Weight
631.18
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

AP-III-a4 hydrochloride
CAS Number2070014-95-6
PubChem CID78357810
IUPAC NameN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-(cyclohexylmethylamino)-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide;hydrochloride
Molecular FormulaC31H44ClFN8O3
Molecular Weight631.2
Topological Polar Surface Area148
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count11
Rotatable Bond Count18
Heavy Atom Count44
Formal Charge0
Complexity749
SMILES
C1CCC(CC1)CNC2=NC(=NC(=N2)NCC3=CC=C(C=C3)F)NC4=CC=C(C=C4)CC(=O)NCCOCCOCCN.Cl
InChI
InChI=1S/C31H43FN8O3.ClH/c32-26-10-6-25(7-11-26)22-36-30-38-29(35-21-24-4-2-1-3-5-24)39-31(40-30)37-27-12-8-23(9-13-27)20-28(41)34-15-17-43-19-18-42-16-14-33;/h6-13,24H,1-5,14-22,33H2,(H,34,41)(H3,35,36,37,38,39,40);1H
InChIKey
UYGRNXLHKIBHMM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of AP-III-a4 hydrochloride
CAS: 2070014-95-6
CID: 78357810
Formula: C31H44ClFN8O3
MW: 631.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight631.2
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count11
Rotatable Bond Count18
Exact Mass630.3208932
Monoisotopic Mass630.3208932
Topological Polar Surface Area148 Ų
Heavy Atom Count44
Formal Charge0
Complexity749
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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