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AB-680

CAT: 1410-M23955-01Size: 2 mgDry Ice: NoHazardous: No
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CAT#:1410-M23955-01Size:2 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
AB-680 is a highly potent, reversible, and selective inhibitor of CD73 (an ectonucleotidase, Ki: 4.9 pM for hCD73) with anti-tumor activity.
CAS Number
2105904-82-1
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
580.83
Molecular Formula
C20H24ClFN4O9P2
Notes
Research use only, not for human use.
Receptor
CD73

Chemical Information

Quemliclustat

Quemliclustat is under investigation in clinical trial NCT05329766 (A Safety and Efficacy Study of Treatment Combinations With and Without Chemotherapy in Adult Participants With Advanced Upper Gastrointestinal Tract Malignancies).

CAS Number2105904-82-1
PubChem CID130205852
IUPAC Name[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
Molecular FormulaC20H24ClFN4O9P2
Molecular Weight580.8
XLogP-0.7
Topological Polar Surface Area196
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count13
Rotatable Bond Count9
Heavy Atom Count37
Formal Charge0
Complexity893
SMILES
C[C@@H](C1=CC=CC=C1F)NC2=CC(=NC3=C2C=NN3[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(CP(=O)(O)O)O)O)O)Cl
InChI
InChI=1S/C20H24ClFN4O9P2/c1-10(11-4-2-3-5-13(11)22)24-14-6-16(21)25-19-12(14)7-23-26(19)20-18(28)17(27)15(35-20)8-34-37(32,33)9-36(29,30)31/h2-7,10,15,17-18,20,27-28H,8-9H2,1H3,(H,24,25)(H,32,33)(H2,29,30,31)/t10-,15+,17+,18+,20+/m0/s1
InChIKey
MFYLCAMJNGIULC-KCVUFLITSA-N
Chemical Structure
2D Structure
2D structure of Quemliclustat
CAS: 2105904-82-1
CID: 130205852
Formula: C20H24ClFN4O9P2
MW: 580.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight580.8
XLogP3-0.7
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count13
Rotatable Bond Count9
Exact Mass580.0691082
Monoisotopic Mass580.0691082
Topological Polar Surface Area196 Ų
Heavy Atom Count37
Formal Charge0
Complexity893
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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