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FAPI-4

CAT: 0013-GTR19236717Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19236717Size:5 mg
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Description
FAPI-4 is a potent FAP inhibitor with significant applications in cancer research and diagnostics. Its radiolabeled form, 68Ga-FAPI-4, is a promising PET/CT imaging agent for visualizing FAP-expressing tumors with excellent tumor-to-background contrast. This makes it a valuable tool for cancer diagnosis, staging, treatment monitoring, and therapeutic development, particularly in cancers with a prominent stromal component.
CAS Number
2374782-02-0
Purity
>98%
Smiles
FC1 (C ([H]) ([H]) N (C (C ([H]) ([H]) N ([H]) C (C2C ([H]) =C ([H]) N=C3C ([H]) =C ([H]) C (=C ([H]) C=23) OC ([H]) ([H]) C ([H]) ([H]) C ([H]) ([H]) N2C ([H]) ([H]) C ([H]) ([H]) N (C (C ([H]) ([H]) N3C ([H]) ([H]) C ([H]) ([H]) N (C ([H]) ([H]) C (=O) O[H]) C ([H]) ([H]) C ([H]) ([H]) N (C ([H]) ([H]) C (=O) O[H]) C ([H]) ([H]) C ([H]) ([H]) N (C ([H]) ([H]) C (=O) O[H]) C ([H]) ([H]) C3 ([H]) [H]) =O) C ([H]) ([H]) C2 ([H]) [H]) =O) =O) [C@] ([H]) (C#N) C1 ([H]) [H]) F
Molecular Formula
C40H54F2N10O10
Molecular Weight
872.9146
Notes
For research use only.

Chemical Information

Dota-fapi-04
CAS Number2374782-02-0
PubChem CID138454803
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]oxypropyl]piperazin-1-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
Molecular FormulaC40H54F2N10O10
Molecular Weight872.9
XLogP-6.8
Topological Polar Surface Area244
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count19
Rotatable Bond Count16
Heavy Atom Count62
Formal Charge0
Complexity1580
SMILES
C1CN(CCN1CCCOC2=CC3=C(C=CN=C3C=C2)C(=O)NCC(=O)N4CC(C[C@H]4C#N)(F)F)C(=O)CN5CCN(CCN(CCN(CC5)CC(=O)O)CC(=O)O)CC(=O)O
InChI
InChI=1S/C40H54F2N10O10/c41-40(42)21-29(22-43)52(28-40)34(53)23-45-39(61)31-4-5-44-33-3-2-30(20-32(31)33)62-19-1-6-46-15-17-51(18-16-46)35(54)24-47-7-9-48(25-36(55)56)11-13-50(27-38(59)60)14-12-49(10-8-47)26-37(57)58/h2-5,20,29H,1,6-19,21,23-28H2,(H,45,61)(H,55,56)(H,57,58)(H,59,60)/t29-/m0/s1
InChIKey
ICWDAESAANBIGG-LJAQVGFWSA-N
Chemical Structure
2D Structure
2D structure of Dota-fapi-04
CAS: 2374782-02-0
CID: 138454803
Formula: C40H54F2N10O10
MW: 872.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight872.9
XLogP3-6.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count19
Rotatable Bond Count16
Exact Mass872.39924428
Monoisotopic Mass872.39924428
Topological Polar Surface Area244 Ų
Heavy Atom Count62
Formal Charge0
Complexity1580
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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