AMODIAQUINE HYDROCHLORIDE

ID: ALA1630

Max Phase: Preclinical

Molecular Formula: C20H23Cl2N3O

Molecular Weight: 355.87

Molecule Type: Small molecule

Associated Items:

Representations

Synonyms (2): TCMDC-123932 | TCMDC-123932
Synonyms from Alternative Forms(2):

    Trade Names(1): Camoquin HCl

    Canonical SMILES:  CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O.Cl

    Standard InChI:  InChI=1S/C20H22ClN3O.ClH/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19;/h5-12,25H,3-4,13H2,1-2H3,(H,22,23);1H

    Standard InChI Key:  KBTNVJNLEFHBSO-UHFFFAOYSA-N

    Associated Targets(Human)

    MRC5 (9203 Activities)
    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
    KB (17409 Activities)
    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
    ALB Tchem Serum albumin (2651 Activities)
    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
    Liver microsomes (16955 Activities)
    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
    CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
    CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
    CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
    CYP2C8 Tchem Cytochrome P450 2C8 (1492 Activities)
    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
    CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
    CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
    ABCC2 Tchem Canalicular multispecific organic anion transporter 1 (1191 Activities)
    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
    KCNH2 Tclin HERG (29587 Activities)
    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
    HNMT Tchem Histamine N-methyltransferase (15 Activities)
    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
    Huh-7 (12904 Activities)
    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
    HepG2 (196354 Activities)
    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
    HEK293 (82097 Activities)
    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
    Raji (5516 Activities)
    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
    BJ (6930 Activities)
    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
    Homo sapiens (32628 Activities)
    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
    GAA Tclin Lysosomal alpha-glucosidase (35701 Activities)
    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
    RAN Tchem GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 (21853 Activities)
    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
    SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
    SLCO2B1 Tchem Solute carrier organic anion transporter family member 2B1 (580 Activities)
    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
    SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 Activities)
    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
    SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)
    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
    HPSE Tchem Heparanase (634 Activities)
    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Associated Targets(non-human)

    Plasmodium falciparum (966862 Activities)
    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
    Mus musculus (284745 Activities)
    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
    Litomosoides carinii (257 Activities)
    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
    Plasmodium yoelii (6656 Activities)
    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
    Plasmodium berghei (192651 Activities)
    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
    Leishmania amazonensis (3813 Activities)
    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
    Histidine-rich protein (528 Activities)
    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
    Hepatocyte (2621 Activities)
    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
    Liver microsomes (8692 Activities)
    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
    Mycobacterium tuberculosis (203094 Activities)
    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
    Leishmania donovani (89745 Activities)
    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
    Toxoplasma gondii (4585 Activities)
    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
    Trypanosoma brucei (78846 Activities)
    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
    Leishmania major (2877 Activities)
    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
    CETP Cholesteryl ester transfer protein (233 Activities)
    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
    Plasmodium vivax (152 Activities)
    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
    Plasmodium malariae (15 Activities)
    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
    Rattus norvegicus (775804 Activities)
    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
    PMT Phosphoethanolamine N-methyltransferase (8 Activities)
    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Molecule Features

    Natural Product: NoOral: 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: 355.87Molecular Weight (Monoisotopic): 355.1451AlogP: 5.18#Rotatable Bonds: 6
    Polar Surface Area: 48.39Molecular Species: BASEHBA: 4HBD: 2
    #RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
    CX Acidic pKa: 9.10CX Basic pKa: 10.17CX LogP: 3.80CX LogD: 2.32
    Aromatic Rings: 3Heavy Atoms: 25QED Weighted: 0.60Np Likeness Score: -1.16

    References

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