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FAPI-P8PN

CAT: 0931-T212155-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T212155-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2921619-09-0
Target
Others
Related Pathways
Others
Bioactivity
FAPI-P8PN is an inhibitor of fibroblast activation protein (FAP) with an IC50 value of 3.6 nM. It holds potential for research involving solid tumors with overexpression of FAP.
Smiles
N(C(CCOCCOCCOCCOCCOCCOCCOCCOCCNC([C@@H](NC(CN1CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC1)=O)CCCCNC(COP(OCC[N+](C)(C)C)(=O)[O-])=O)=O)=O)C=2C3=C(C(C(NCC(=O)N4[C@H](C#N)CC(F)(F)C4)=O)=CC=N3)C=CC2
Molecular Formula
C65H104F2N13O24P
Molecular Weight
1520.56
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Fapi-P8PN
CAS Number2921619-09-0
PubChem CID177746394
IUPAC Name[2-[[(5S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]-2-oxoethyl] 2-(trimethylazaniumyl)ethyl phosphate
Molecular FormulaC65H104F2N13O24P
Molecular Weight1520.6
XLogP-10.7
Topological Polar Surface Area460
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count32
Rotatable Bond Count53
Heavy Atom Count105
Formal Charge0
Complexity2690
SMILES
C[N+](C)(C)CCOP(=O)([O-])OCC(=O)NCCCC[C@@H](C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NC1=CC=CC2=C(C=CN=C21)C(=O)NCC(=O)N3CC(C[C@H]3C#N)(F)F)NC(=O)CN4CCN(CCN(CCN(CC4)CC(=O)O)CC(=O)O)CC(=O)O
InChI
InChI=1S/C65H104F2N13O24P/c1-80(2,3)23-26-103-105(93,94)104-48-57(83)69-12-5-4-8-54(74-56(82)44-75-15-17-76(45-59(85)86)19-21-78(47-61(89)90)22-20-77(18-16-75)46-60(87)88)64(92)71-14-25-96-28-30-98-32-34-100-36-38-102-40-39-101-37-35-99-33-31-97-29-27-95-24-11-55(81)73-53-9-6-7-51-52(10-13-70-62(51)53)63(91)72-43-58(84)79-49-65(66,67)41-50(79)42-68/h6-7,9-10,13,50,54H,4-5,8,11-12,14-41,43-49H2,1-3H3,(H8-,69,71,72,73,74,81,82,83,85,86,87,88,89,90,91,92,93,94)/t50-,54-/m0/s1
InChIKey
RLPFTZZMDQKFNH-DEEGBVHWSA-N
Chemical Structure
2D Structure
2D structure of Fapi-P8PN
CAS: 2921619-09-0
CID: 177746394
Formula: C65H104F2N13O24P
MW: 1520.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1520.6
XLogP3-10.7
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count32
Rotatable Bond Count53
Exact Mass1519.70228456
Monoisotopic Mass1519.70228456
Topological Polar Surface Area460 Ų
Heavy Atom Count105
Formal Charge0
Complexity2690
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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