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aporphine

AlkaPlorer ID: AK021558

Synonym: '6-methyl-5,6,6a,7-tetrahydro-4H-dibenzode,gquinoline'

IUPAC Name: (6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline

Structure

SMILES: CN1CCC2=C3C(=CC=C2)C2=CC=CC=C2C[C@H]31

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InChI: InChI=1S/C17H17N/c1-18-10-9-12-6-4-8-15-14-7-3-2-5-13(14)11-16(18)17(12)15/h2-8,16H,9-11H2,1H3/t16-/m1/s1

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InChIKey: BZKUYNBAFQJRDM-MRXNPFEDSA-N

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Properties Information

Molecule Weight: 235.33

TPSA？: 3.24

MolLogP？: 3.4387000000000016

Number of H-Donors: 0

Number of H-Acceptors: 1

RingCount: 4

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens Dopamine D2 receptor Ki 527.0 nM 10.1021/jm0108505
Homo sapiens Dopamine D2 receptor Ki 527.0 nM 10.1021/jm960189i
Homo sapiens Dopamine D2 receptor Ki 527.0 nM 10.1021/jm9911433
Homo sapiens Serotonin 1a (5-HT1a) receptor Ki 80.0 nM 10.1021/jm0108505
Homo sapiens Serotonin 1a (5-HT1a) receptor Ki 80.0 nM 10.1021/jm9911433
Rattus norvegicus Dopamine D1 receptor Ki 717.0 nM 10.1021/jm960189i
Rattus norvegicus Serotonin 1a (5-HT1a) receptor Ki 80.0 nM 10.1021/jm960189i
Rattus norvegicus Serotonin 7 (5-HT7) receptor Ki 88.0 nM 10.1021/jm0108505
Rattus norvegicus Serotonin 7 (5-HT7) receptor Ki 88.0 nM 10.1021/jm9911433
None ADMET Inhibition 41.1 % 10.1016/j.bmc.2012.11.038
None ADMET Inhibition 86.0 % 10.1016/j.bmc.2012.11.038
None Unchecked IC50 5900.0 nM 10.1016/j.bmc.2012.11.038
None Unchecked Inhibition 22.3 % 10.1016/j.bmc.2012.11.038
None Unchecked Inhibition 30.0 % 10.1016/j.bmc.2012.11.038
None Unchecked Inhibition 42.7 % 10.1016/j.bmc.2012.11.038
None Unchecked Inhibition 59.2 % 10.1016/j.bmc.2012.11.038
None Unchecked Inhibition 72.2 % 10.1016/j.bmc.2012.11.038

Metabolism Information