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AP-III-a4 (ENOblock)

CAT: 0957-S7443-2mgSize: 2 mgDry Ice: YesHazardous: No
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CAT#:0957-S7443-2mgSize:2 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1177827-73-4
Target
Others
Applications
Others
Smiles
C1CCC (CC1) CNC2=NC (=NC (=N2) NCC3=CC=C (C=C3) F) NC4=CC=C (C=C4) CC (=O) NCCOCCOCCN.Cl
Molecular Formula
C31H44ClFN8O3
Additionnal Information
AP-III-a4 (ENOblock) is the first nonsubstrate analogue inhibitor of enolase with IC50 of 0.576 μM.
Storage Conditions
2 years -80 in solvent

Chemical Information

AP-III-a4
CAS Number1177827-73-4
PubChem CID24012277
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
Molecular FormulaC31H43FN8O3
Molecular Weight594.7
XLogP4.4
Topological Polar Surface Area148
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count18
Heavy Atom Count43
Formal Charge0
Complexity749
SMILES
C1CCC(CC1)CNC2=NC(=NC(=N2)NCC3=CC=C(C=C3)F)NC4=CC=C(C=C4)CC(=O)NCCOCCOCCN
InChI
InChI=1S/C31H43FN8O3/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)
InChIKey
MOVYITHKOHMLHC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of AP-III-a4
CAS: 1177827-73-4
CID: 24012277
Formula: C31H43FN8O3
MW: 594.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight594.7
XLogP34.4
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count18
Exact Mass594.34421543
Monoisotopic Mass594.34421543
Topological Polar Surface Area148 Ų
Heavy Atom Count43
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 Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
C12690-100mgAP-III-a4 (ENOblock)
MBS385406-01ENOblock (AP-III-a4)
A11840-50ENOblock (AP-III-a4) 50mg
A11840-25ENOblock (AP-III-a4) 25mg
A11840-100ENOblock (AP-III-a4) 100mg
A11840-10ENOblock (AP-III-a4) 10mg
A11840-5ENOblock (AP-III-a4) 5mg
A11840-2ENOblock (AP-III-a4) 2mg
A11840-1ENOblock (AP-III-a4) 1mg
MBS130281-01AP-III-a4-hydrochloride, ENOblock hydrochloride

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