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FAPI-P8PN

CAT: 0013-GTR19264464-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19264464-01Size:50 mg
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Description
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.
CAS Number
2921619-09-0
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
Storage Conditions
-20°C
Notes
For research use only.

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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