(R)-4-isopropyl-2-(9H-pyrido[3,4-b]indol-1-yl)-4,5-dihydrooxazole

ID: ALA5190875

Chembl Id: CHEMBL5190875

PubChem CID: 168283953

Max Phase: Preclinical

Molecular Formula: C17H17N3O

Molecular Weight: 279.34

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)[C@@H]1COC(c2nccc3c2[nH]c2ccccc23)=N1

Standard InChI:  InChI=1S/C17H17N3O/c1-10(2)14-9-21-17(20-14)16-15-12(7-8-18-16)11-5-3-4-6-13(11)19-15/h3-8,10,14,19H,9H2,1-2H3/t14-/m0/s1

Standard InChI Key:  GRWVCTVEMNWZAC-AWEZNQCLSA-N

Alternative Forms

  1. Parent:

    ALA5190875

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Associated Targets(non-human)

Sclerotinia sclerotiorum (877 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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: 279.34Molecular Weight (Monoisotopic): 279.1372AlogP: 3.52#Rotatable Bonds: 2
Polar Surface Area: 50.27Molecular Species: NEUTRALHBA: 3HBD: 1
#RO5 Violations: 0HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: 12.17CX Basic pKa: 4.43CX LogP: 3.40CX LogD: 3.40
Aromatic Rings: 3Heavy Atoms: 21QED Weighted: 0.78Np Likeness Score: 0.60

References

1. Dai JK, Dan WJ, Wan JB..  (2022)  Natural and synthetic β-carboline as a privileged antifungal scaffolds.,  229  [PMID:34954591] [10.1016/j.ejmech.2021.114057]

Source