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Name | CHEMBL333069 |
---|---|
Molecular formula | C29H33N3O |
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 weight | 439.603 |
Hydrogen bond acceptor | 3 |
Hydrogen bond donor | 1 |
XlogP | 6.5 |
Synonyms | 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) BDBM50002373 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) 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 |
Inchi Key | AIIXYCDTEGICEE-CTVCDRHFSA-N |
Inchi ID | InChI=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 CID | 44348667 |
ChEMBL | CHEMBL333069 |
IUPHAR | N/A |
BindingDB | 50002373 |
DrugBank | N/A |
Structure | |
Lipinski's druglikeness | This ligand has a partition coefficient log P greater than 5. |
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GLASS ID | Name | UniProt | Gene | Species | Length |
---|---|---|---|---|---|
6248 | Substance-P receptor | P14600 | Tacr1 | Rattus norvegicus (Rat) | 407 |
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