(+)-PENTAZOCINE

ID: ALA60542

Max Phase: Preclinical

Molecular Formula: C19H27NO

Molecular Weight: 285.43

Molecule Type: Small molecule

Associated Items:

Representations

Synonyms (1): (+)-Pentazocine
Synonyms from Alternative Forms(1):

    Canonical SMILES:  CC(C)=CCN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C

    Standard 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

    Standard InChI Key:  VOKSWYLNZZRQPF-CCKFTAQKSA-N

    Associated Targets(Human)

    Sigma opioid receptor 6358 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    5637 630 Activities

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    RT-4 268 Activities

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    A-427 643 Activities

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    MCF7 126967 Activities

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    Skin 286 Activities

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    Homo sapiens 32628 Activities

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    PC-3 62116 Activities

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    Monoamine oxidase A 11911 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    HERG 29587 Activities

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    DAN-G 242 Activities

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    Glutamate [NMDA] receptor subunit epsilon 2 467 Activities

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    Associated Targets(non-human)

    Mus musculus 284745 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Rattus norvegicus 775804 Activities

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    Mu opioid receptor 6060 Activities

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    Kappa opioid receptor 4577 Activities

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    Sigma opioid receptor 1607 Activities

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    Opioid receptor 994 Activities

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    Dopamine D1 receptor 1900 Activities

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    Dopamine D2 receptor 7893 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Muscarinic acetylcholine receptor M1 3437 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Muscarinic acetylcholine receptor M2 1011 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Glutamate NMDA receptor 6467 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Cavia porcellus 23802 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    3-beta-hydroxysteroid-delta(8),delta(7)-isomerase 132 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Sigma-1 receptor 3326 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Transporter 332 Activities

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    Serotonin transporter 6087 Activities

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    Dopamine transporter 6071 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Mu opioid receptor 3620 Activities

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    Delta opioid receptor 3911 Activities

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    Vesicular acetylcholine transporter 102 Activities

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    Zinc finger protein 664 2 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Sigma intracellular receptor 2 922 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    661W 31 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    SARS-CoV-2 38078 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Molecule Features

    Natural Product: YesOral: NoChemical Probe: NoParenteral: No
    Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
    Chirality: NoAvailability: NoProdrug: No

    Drug Indications

    MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

    Mechanisms of Action

    Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

    Properties

    Molecular Weight: 285.43Molecular Weight (Monoisotopic): 285.2093AlogP: 3.88#Rotatable Bonds: 2
    Polar Surface Area: 23.47Molecular Species: BASEHBA: 2HBD: 1
    #RO5 Violations: 0HBA (Lipinski): 2HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
    CX Acidic pKa: 10.42CX Basic pKa: 9.57CX LogP: 3.89CX LogD: 1.99
    Aromatic Rings: 1Heavy Atoms: 21QED Weighted: 0.83Np Likeness Score: 1.75

    References

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