PITTSBURGH COMPOUND B

ID: ALA207456

Max Phase: Phase

Molecular Formula: C14H12N2OS

Molecular Weight: 256.33

Molecule Type: Small molecule

Associated Items:

Representations

Synonyms (4): (11c)pib | Pittsburgh compound b | Pittsburgh compound b c-11 | PIB C-11
Synonyms from Alternative Forms(4):

    Canonical SMILES:  [11CH3]Nc1ccc(-c2nc3ccc(O)cc3s2)cc1

    Standard InChI:  InChI=1S/C14H12N2OS/c1-15-10-4-2-9(3-5-10)14-16-12-7-6-11(17)8-13(12)18-14/h2-8,15,17H,1H3/i1-1

    Standard InChI Key:  ZQAQXZBSGZUUNL-BJUDXGSMSA-N

    Associated Targets(Human)

    Amyloid-beta A4 protein 8510 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Homo sapiens 32628 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Brain 33 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Microtubule-associated protein tau 95507 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Associated Targets(non-human)

    Mus musculus 284745 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Kidney 1278 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Liver 8163 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Lung 1108 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Heart 1016 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Intestine 514 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Stomach 551 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Cerebellum 165 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Blood 1764 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Plasma 6361 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Brain 4203 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Plasma 280 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Brain 16 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: YesAvailability: 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: 256.33Molecular Weight (Monoisotopic): 256.0670AlogP: 3.71#Rotatable Bonds: 2
    Polar Surface Area: 45.15Molecular Species: NEUTRALHBA: 4HBD: 2
    #RO5 Violations: 0HBA (Lipinski): 3HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
    CX Acidic pKa: 9.23CX Basic pKa: 3.65CX LogP: 3.31CX LogD: 3.30
    Aromatic Rings: 3Heavy Atoms: 18QED Weighted: 0.73Np Likeness Score: -1.28

    References

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    24. Unpublished dataset, 
    25.  (2013)  In vivo imaging of sulfotransferases,