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Ligand

NameCHEMBL1684706
Molecular formulaC23H35F4N3O4
IUPAC name1,1,1-trifluoropropan-2-yl (1S,4S)-5-[(1S,3R)-3-[(3-fluorooxan-4-yl)amino]-1-propan-2-ylcyclopentanecarbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
Molecular weight493.544
Hydrogen bond acceptor9
Hydrogen bond donor1
XlogP3.3
SynonymsBDBM50338135
(1S,4S)-1,1,1-trifluoropropan-2-yl 5-((1S,3R)-3-(3-fluorotetrahydro-2H-pyran-4-ylamino)-1-isopropylcyclopentanecarbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
Inchi KeyAYBACIIUMAZHGP-XHCWLKBBSA-N
Inchi IDInChI=1S/C23H35F4N3O4/c1-13(2)22(6-4-15(9-22)28-19-5-7-33-12-18(19)24)20(31)29-10-17-8-16(29)11-30(17)21(32)34-14(3)23(25,26)27/h13-19,28H,4-12H2,1-3H3/t14?,15-,16+,17+,18?,19?,22+/m1/s1
PubChem CID53317028
ChEMBLCHEMBL1684706
IUPHARN/A
BindingDB50338135
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand satisfies Lipinski's rule of five.

Known GPCRs

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Total entries: 1
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GLASS IDNameUniProtGeneSpeciesLength
17286C-C chemokine receptor type 2P41597CCR2Homo sapiens (Human)374

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