ID: ALA377219

Max Phase: Preclinical

Molecular Formula: C13H9Cl2N5

Molecular Weight: 306.16

Molecule Type: Small molecule

Associated Items:

Representations

Synonyms (1): A-438079
Synonyms from Alternative Forms(1):

    Canonical SMILES:  Clc1cccc(-c2nnnn2Cc2cccnc2)c1Cl

    Standard InChI:  InChI=1S/C13H9Cl2N5/c14-11-5-1-4-10(12(11)15)13-17-18-19-20(13)8-9-3-2-6-16-7-9/h1-7H,8H2

    Standard InChI Key:  MMPAULQSJLVKHP-UHFFFAOYSA-N

    Associated Targets(Human)

    THP-1 11052 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    P2X purinoceptor 7 5534 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    HEK-293T 167025 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Fibroblast 163371 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    U2OS 164939 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Histone deacetylase 6 20808 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Tyrosine-protein kinase ABL 18331 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Serine/threonine-protein kinase Aurora-A 10240 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Bromodomain-containing protein 4 13122 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Peregrin 2217 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Cyclin-dependent kinase 2 9050 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Casein kinase I delta 4546 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Fibroblast growth factor receptor 3 7811 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Glycogen synthase kinase-3 beta 11785 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    MAP kinase ERK2 25055 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Transcription intermediary factor 1-alpha 2087 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Transient receptor potential cation channel subfamily A member 1 1847 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Melatonin receptor 1A 2519 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Sigma opioid receptor 6358 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Dopamine transporter 10535 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Norepinephrine transporter 10102 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Serine/threonine-protein kinase ULK2 652 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Associated Targets(non-human)

    P2X purinoceptor 7 1132 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Rattus norvegicus 775804 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    SARS-CoV-2 38078 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Replicase polyprotein 1ab 11336 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    P2X purinoceptor 7 169 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: 306.16Molecular Weight (Monoisotopic): 305.0235AlogP: 3.09#Rotatable Bonds: 3
    Polar Surface Area: 56.49Molecular Species: NEUTRALHBA: 5HBD: 0
    #RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
    CX Acidic pKa: CX Basic pKa: 5.12CX LogP: 3.09CX LogD: 3.09
    Aromatic Rings: 3Heavy Atoms: 20QED Weighted: 0.75Np Likeness Score: -2.28

    References

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    2. Florjancic AS, Peddi S, Perez-Medrano A, Li B, Namovic MT, Grayson G, Donnelly-Roberts DL, Jarvis MF, Carroll WA..  (2008)  Synthesis and in vitro activity of 1-(2,3-dichlorophenyl)-N-(pyridin-3-ylmethyl)-1H-1,2,4-triazol-5-amine and 4-(2,3-dichlorophenyl)-N-(pyridin-3-ylmethyl)-4H-1,2,4-triazol-3-amine P2X7 antagonists.,  18  (6): [PMID:18272366] [10.1016/j.bmcl.2008.01.095]
    3. Guile SD, Alcaraz L, Birkinshaw TN, Bowers KC, Ebden MR, Furber M, Stocks MJ..  (2009)  Antagonists of the P2X(7) receptor. From lead identification to drug development.,  52  (10): [PMID:19191585] [10.1021/jm801528x]
    4. Perez-Medrano A, Donnelly-Roberts DL, Florjancic AS, Nelson DW, Li T, Namovic MT, Peddi S, Faltynek CR, Jarvis MF, Carroll WA..  (2011)  Synthesis and in vitro activity of N-benzyl-1-(2,3-dichlorophenyl)-1H-tetrazol-5-amine P2X(7) antagonists.,  21  (11): [PMID:21536435] [10.1016/j.bmcl.2011.04.024]
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