1-(4-(1H-tetrazol-5-yl)phenyl)-2-(((4-chlorophenyl)(methyl)amino)methyl)-5-hydroxypyridin-4(1H)-one

ID: ALA4452342

Chembl Id: CHEMBL4452342

PubChem CID: 130407824

Max Phase: Preclinical

Molecular Formula: C20H17ClN6O2

Molecular Weight: 408.85

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CN(Cc1cc(=O)c(O)cn1-c1ccc(-c2nnn[nH]2)cc1)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C20H17ClN6O2/c1-26(15-8-4-14(21)5-9-15)11-17-10-18(28)19(29)12-27(17)16-6-2-13(3-7-16)20-22-24-25-23-20/h2-10,12,29H,11H2,1H3,(H,22,23,24,25)

Standard InChI Key:  XCZBRIHMNNOAPS-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4452342

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Associated Targets(non-human)

PA Polymerase acidic protein (806 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Influenza A virus (11224 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MDCK (10148 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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

Calculated Properties

Molecular Weight: 408.85Molecular Weight (Monoisotopic): 408.1102AlogP: 3.01#Rotatable Bonds: 5
Polar Surface Area: 99.93Molecular Species: ACIDHBA: 7HBD: 2
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 4.32CX Basic pKa: 3.20CX LogP: 3.58CX LogD: 2.19
Aromatic Rings: 4Heavy Atoms: 29QED Weighted: 0.53Np Likeness Score: -1.34

References

1. Miyagawa M, Akiyama T, Taoda Y, Takaya K, Takahashi-Kageyama C, Tomita K, Yasuo K, Hattori K, Shano S, Yoshida R, Shishido T, Yoshinaga T, Sato A, Kawai M..  (2019)  Synthesis and SAR Study of Carbamoyl Pyridone Bicycle Derivatives as Potent Inhibitors of Influenza Cap-dependent Endonuclease.,  62  (17): [PMID:31386363] [10.1021/acs.jmedchem.9b00861]
2. Credille CV, Chen Y, Cohen SM..  (2016)  Fragment-Based Identification of Influenza Endonuclease Inhibitors.,  59  (13): [PMID:27291165] [10.1021/acs.jmedchem.6b00628]

Source