3,5-bis(4-isopropoxyphenyl)-1H-indazole

ID: ALA4870517

Chembl Id: CHEMBL4870517

PubChem CID: 134179643

Max Phase: Preclinical

Molecular Formula: C25H26N2O2

Molecular Weight: 386.50

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)Oc1ccc(-c2ccc3[nH]nc(-c4ccc(OC(C)C)cc4)c3c2)cc1

Standard InChI:  InChI=1S/C25H26N2O2/c1-16(2)28-21-10-5-18(6-11-21)20-9-14-24-23(15-20)25(27-26-24)19-7-12-22(13-8-19)29-17(3)4/h5-17H,1-4H3,(H,26,27)

Standard InChI Key:  NSSUALWGSAOJJV-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4870517

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Associated Targets(non-human)

Lassa virus (234 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Machupo mammarenavirus (59 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Junin virus (193 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Vero (26788 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: 386.50Molecular Weight (Monoisotopic): 386.1994AlogP: 6.47#Rotatable Bonds: 6
Polar Surface Area: 47.14Molecular Species: NEUTRALHBA: 3HBD: 1
#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: 13.95CX Basic pKa: 1.77CX LogP: 6.21CX LogD: 6.21
Aromatic Rings: 4Heavy Atoms: 29QED Weighted: 0.41Np Likeness Score: -0.74

References

1. Plewe MB, Gantla VR, Sokolova NV, Shin YJ, Naik S, Brown ER, Fetsko A, Zhang L, Kalveram B, Freiberg AN, Henkel G, McCormack K..  (2021)  Discovery of a novel highly potent broad-spectrum heterocyclic chemical series of arenavirus cell entry inhibitors.,  41  [PMID:33965007] [10.1016/j.bmcl.2021.127983]

Source