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name Structure Reference Source Properties Activities Metabolism

Pentazocine

AlkaPlorer ID: AK006377

Synonym: None

IUPAC Name: (1R,9R,13S)-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol

Structure

SMILES: CC(C)=CCN1CC[C@@]2(C)C3=C(C=CC(O)=C3)C[C@@H]1[C@H]2C

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InChI: InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18-,19-/m1/s1

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InChIKey: VOKSWYLNZZRQPF-NIKGAXFTSA-N

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Reference

PubChem CID: 9669

CAS: 39188-58-4

NPASS: NPC8305

Source

Species Genus Family Order Class Phylum Kingdom Domain
Papaver somniferum Papaver Papaveraceae Ranunculales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 285.43100000000004

TPSA？: 23.47

MolLogP？: 3.8826000000000014

Number of H-Donors: 1

Number of H-Acceptors: 2

RingCount: 3

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Cavia porcellus Kappa opioid receptor Ki 3.6 nM 10.1016/j.bmcl.2011.04.147
Cavia porcellus Mu opioid receptor Ki 4.6 nM 10.1016/j.bmcl.2011.04.147
Cavia porcellus Opioid receptor (mu and kappa) Ratio Ki 1.3 None 10.1016/j.bmcl.2011.04.147
Cavia porcellus Sigma-1 receptor Ki 83.4 nM 10.1016/j.bmcl.2008.08.065
Homo sapiens Delta opioid receptor Ki 49.0 nM 10.1021/jm901503e
Homo sapiens Delta opioid receptor Ki 180.0 nM 10.1016/j.bmcl.2008.10.134
Homo sapiens Kappa opioid receptor Ki 2.2 nM 10.1021/jm901503e
Homo sapiens Kappa opioid receptor Ki 3.0 nM 10.1016/j.bmcl.2008.10.134
Homo sapiens Mu opioid receptor Ki 3.9 nM 10.1021/jm901503e
Homo sapiens Mu opioid receptor Ki 6.9 nM 10.1016/j.bmcl.2008.10.134
Homo sapiens Sigma opioid receptor Ki 36.5 nM 10.1021/jm990169r
Homo sapiens Sigma opioid receptor Ki 83.1 nM 10.1021/jm00015a022
Homo sapiens Sigma opioid receptor Ki 83.1 nM 10.1021/jm00015a023
Homo sapiens Sigma opioid receptor Ki 83.1 nM 10.1021/jm990169r
Homo sapiens Sigma opioid receptor Ki 110.0 nM 10.1021/jm00034a020
Homo sapiens Sigma opioid receptor Ratio 0.44 None 10.1021/jm00015a022
Mus musculus Mus musculus Activity 20.44 % 10.1007/s00044-011-9569-5
Mus musculus Mus musculus Activity 25.7 % 10.1016/j.ejmech.2012.07.002
Mus musculus Mus musculus Activity 40.33 % 10.1007/s00044-011-9569-5
Mus musculus Mus musculus Activity 45.79 % 10.1016/j.ejmech.2012.07.002
Mus musculus Mus musculus Activity 67.28 % 10.1016/j.ejmech.2012.07.002
Mus musculus Mus musculus Activity 77.34 % 10.1007/s00044-011-9569-5
Mus musculus Mus musculus ED50 0.36 mg.kg-1 10.1021/jm00149a020
Mus musculus Mus musculus ED50 2.2 mg.kg-1 10.1021/jm00203a013
Mus musculus Mus musculus ED50 13.0 umol.kg-1 10.1021/jm00138a015
Mus musculus Mus musculus RRT 72.0 s 10.1021/jm980333v
Mus musculus Mus musculus RRT 170.0 s 10.1021/jm980333v
Mus musculus Mus musculus Sleeping time 370.0 s 10.1021/jm980333v
Mus musculus Mus musculus Sleeping time 549.0 s 10.1021/jm980333v
Mus musculus Mus musculus TIME 0.003567 hr 10.1007/s00044-010-9489-9
Mus musculus Mus musculus TIME 0.005525 hr 10.1007/s00044-010-9489-9
Rattus norvegicus Dopamine transporter Ki nan None 10.1016/j.bmcl.2008.08.065
Rattus norvegicus Mu opioid receptor Ki 13.0 nM 10.1021/jm00093a014
Rattus norvegicus Rattus norvegicus AD50 3.9 mg kg-1 10.1021/jm00203a013
Rattus norvegicus Rattus norvegicus ED50 36.4 umol.kg-1 10.1021/jm00138a015
Rattus norvegicus Serotonin transporter Ki nan None 10.1016/j.bmcl.2008.08.065
Rattus norvegicus Sigma opioid receptor IC50 8.9 nM 10.1021/jm00011a019
Rattus norvegicus Sigma opioid receptor IC50 8.9 nM 10.1021/jm00011a020
Rattus norvegicus Sigma opioid receptor IC50 29.0 nM 10.1021/jm00011a020
Rattus norvegicus Sigma opioid receptor IC50 170.0 nM 10.1021/jm980333v
Rattus norvegicus Sigma opioid receptor Ki 15.0 nM 10.1021/ml2001505
Rattus norvegicus Sigma opioid receptor Ki 16.0 nM 10.1021/jm901503e
Rattus norvegicus Sigma opioid receptor Ki 36.5 nM 10.1021/jm00015a022
Rattus norvegicus Sigma opioid receptor Ki 36.5 nM 10.1021/jm00015a023
Rattus norvegicus Sigma opioid receptor Ratio 0.31 None 10.1021/jm00011a019
Rattus norvegicus Sigma opioid receptor Ratio 0.31 None 10.1021/jm00011a020
Rattus norvegicus Sigma opioid receptor Ratio 0.44 None 10.1021/jm00015a023
Rattus norvegicus Transporter Ki nan None 10.1016/j.bmcl.2008.08.065
None ADMET delta logD -0.88 None 10.1021/jm0000564
None ADMET F 49.0 % 10.1021/jm0000564
None No relevant target LogD 1.05 None 10.1021/jm0000564
None No relevant target pKa 8.8 None 10.1021/jm0000564
None Sigma 2 receptor IC50 29.0 nM 10.1021/jm00011a019
None Unchecked Ki 23.1 nM 10.1016/j.bmcl.2011.04.147
None Unchecked Ki 56.0 nM 10.1021/jm901503e
None Unchecked Ki 83.1 nM 10.1021/jm00093a014
None Unchecked Ki 842.0 nM 10.1021/jm00093a014
None Unchecked Ratio 10.1 None 10.1021/jm00093a014
None Unchecked Ratio Ki 0.56 None 10.1021/jm901503e
None Unchecked Ratio Ki 2.0 None 10.1016/j.bmcl.2008.10.134
None Unchecked Ratio Ki 3.5 None 10.1021/jm901503e
None Unchecked Ratio Ki 6.4 None 10.1016/j.bmcl.2011.04.147
None Unchecked Ratio Ki 13.0 None 10.1021/jm901503e
None Unchecked Ratio Ki 60.0 None 10.1016/j.bmcl.2008.10.134

Metabolism Information