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Ligand

NameCHEMBL333069
Molecular formulaC29H33N3O
IUPAC name(3S,7S,8R)-8-ethynyl-3,7-dimethyl-18,20,27-triazaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.021,26]octacosa-1(28),17,19,21,23,25-hexaen-8-ol
Molecular weight439.603
Hydrogen bond acceptor3
Hydrogen bond donor1
XlogP6.5
SynonymsBDBM50002373
1-(1-ethynyl)-15a,17a-dimethyl-(1R,15aS,17aS)-2,3,3a,3b,4,5,5a,6,15,15a,15b,16,17,17a-tetradecahydro-1H-benzo[4,5]imidazo[2,1-b]cyclopenta[5,6]naphtho[1,2-g]quinazolin-1-ol
1-(1-ethynyl)-15a,17a-dimethyl-(1R,15aS,17aS)-2,3,3a,3b,4,5,5a,6,15,15a,15b,16,17,17a-tetradecahydro-1H-benzo[4,5]imidazo[2,1-b]cyclopenta[5,6]naphtho[1,2-g]quinazolin-1-ol(0.2MH2O)
1-(1-ethynyl)-15a,17a-dimethyl-(1R,15aS,17aS)-2,3,3a,3b,4,5,5a,6,15,15a,15b,16,17,17a-tetradecahydro-1H-benzo[4,5]imidazo[2,1-b]cyclopenta[5,6]naphtho[1,2-g]quinazolin-1-ol(0.7MH2O)
Inchi KeyAIIXYCDTEGICEE-CTVCDRHFSA-N
Inchi IDInChI=1S/C29H33N3O/c1-4-29(33)14-12-22-20-10-9-19-15-24-18(16-27(19,2)21(20)11-13-28(22,29)3)17-32-25-8-6-5-7-23(25)30-26(32)31-24/h1,5-8,17,19-22,33H,9-16H2,2-3H3/t19?,20?,21?,22?,27-,28-,29-/m0/s1
PubChem CID44348667
ChEMBLCHEMBL333069
IUPHARN/A
BindingDB50002373
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has a partition coefficient log P greater than 5.

Known GPCRs

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Total entries: 1
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GLASS IDNameUniProtGeneSpeciesLength
6248Substance-P receptorP14600Tacr1Rattus norvegicus (Rat)407

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