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FAPI-34

CAT: 0931-T35852Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T35852Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2374782-07-5
Target
Others
Related Pathways
Others
Bioactivity
FAPI-34, a fibroblast-activating protein (FAP) inhibitor, boasts advantageous pharmacokinetic and biochemical attributes.
Smiles
OC(=O)[C@H](CC(C(O)=O)C(O)=O)NC(=O)Cn1ccnc1CN(CC(=O)N1CCN(CCCOc2ccc3nccc(C(=O)NCC(=O)N4CC(F)(F)C[C@H]4C#N)c3c2)CC1)Cc1nccn1CC(=O)N[C@@H](CC(C(O)=O)C(O)=O)C(O)=O
Molecular Formula
C50H57F2N13O18
Molecular Weight
1166.076
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

CID 156060696
CAS Number2374782-07-5
PubChem CID156060696
IUPAC Name(3S)-3-[[2-[2-[[[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-[2-oxo-2-[[(1S)-1,3,3-tricarboxypropyl]amino]ethyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetyl]amino]propane-1,1,3-tricarboxylic acid
Molecular FormulaC50H57F2N13O18
Molecular Weight1166.1
XLogP-6.5
Topological Polar Surface Area440
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count26
Rotatable Bond Count30
Heavy Atom Count83
Formal Charge0
Complexity2330
SMILES
C1CN(CCN1CCCOC2=CC3=C(C=CN=C3C=C2)C(=O)NCC(=O)N4CC(C[C@H]4C#N)(F)F)C(=O)CN(CC5=NC=CN5CC(=O)N[C@@H](CC(C(=O)O)C(=O)O)C(=O)O)CC6=NC=CN6CC(=O)N[C@@H](CC(C(=O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C50H57F2N13O18/c51-50(52)19-28(20-53)65(27-50)41(68)21-57-43(70)30-4-5-54-34-3-2-29(16-31(30)34)83-15-1-8-60-11-13-62(14-12-60)42(69)26-61(22-37-55-6-9-63(37)24-39(66)58-35(48(79)80)17-32(44(71)72)45(73)74)23-38-56-7-10-64(38)25-40(67)59-36(49(81)82)18-33(46(75)76)47(77)78/h2-7,9-10,16,28,32-33,35-36H,1,8,11-15,17-19,21-27H2,(H,57,70)(H,58,66)(H,59,67)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)/t28-,35-,36-/m0/s1
InChIKey
FPOZMWSPTRNDPQ-UVXHQIPUSA-N
Chemical Structure
2D Structure
2D structure of CID 156060696
CAS: 2374782-07-5
CID: 156060696
Formula: C50H57F2N13O18
MW: 1166.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1166.1
XLogP3-6.5
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count26
Rotatable Bond Count30
Exact Mass1165.39125834
Monoisotopic Mass1165.39125834
Topological Polar Surface Area440 Ų
Heavy Atom Count83
Formal Charge0
Complexity2330
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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