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FAPI-46

CAT: 0931-T39922-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T39922-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2374782-04-2
Target
Others, Immunology/Inflammation related
Related Pathways
Others, Immunology/Inflammation
Bioactivity
FAPI-46 is a radiotracer for fibroblast activation protein (FAP), belonging to the class of FAP inhibitors (iFAP), and can be conjugated with labels such as 68Ga or 177Lu to serve as a tracer for FAP tumours in positron emission tomography (PET) .
Smiles
C(NCC(=O)N1[C@H](C#N)CC(F)(F)C1)(=O)C=2C3=C(C=CC(N(CCCN4CCN(C(CN5CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC5)=O)CC4)C)=C3)N=CC2
Molecular Formula
C41H57F2N11O9
Molecular Weight
885.96
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

FAPi-46

a quinoline-based fibroblast activation protein (FAP)-targeted tracer belonging to the group of FAP inhibitors (FAPi)

CAS Number2374782-04-2
PubChem CID139400499
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[2-[4-[3-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]-methylamino]propyl]piperazin-1-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
Molecular FormulaC41H57F2N11O9
Molecular Weight886.0
XLogP-6.7
Topological Polar Surface Area238
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count19
Rotatable Bond Count16
Heavy Atom Count63
Formal Charge0
Complexity1620
SMILES
CN(CCCN1CCN(CC1)C(=O)CN2CCN(CCN(CCN(CC2)CC(=O)O)CC(=O)O)CC(=O)O)C3=CC4=C(C=CN=C4C=C3)C(=O)NCC(=O)N5CC(C[C@H]5C#N)(F)F
InChI
InChI=1S/C41H57F2N11O9/c1-47(30-3-4-34-33(21-30)32(5-6-45-34)40(63)46-24-35(55)54-29-41(42,43)22-31(54)23-44)7-2-8-48-17-19-53(20-18-48)36(56)25-49-9-11-50(26-37(57)58)13-15-52(28-39(61)62)16-14-51(12-10-49)27-38(59)60/h3-6,21,31H,2,7-20,22,24-29H2,1H3,(H,46,63)(H,57,58)(H,59,60)(H,61,62)/t31-/m0/s1
InChIKey
SDBGUEFOSXNKBX-HKBQPEDESA-N
Chemical Structure
2D Structure
2D structure of FAPi-46
CAS: 2374782-04-2
CID: 139400499
Formula: C41H57F2N11O9
MW: 886.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight886.0
XLogP3-6.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count19
Rotatable Bond Count16
Exact Mass885.43087876
Monoisotopic Mass885.43087876
Topological Polar Surface Area238 Ų
Heavy Atom Count63
Formal Charge0
Complexity1620
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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