2,6-difluoro-N-((1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl)carbamoyl)benzamide

ID: ALA5170214

Chembl Id: CHEMBL5170214

PubChem CID: 168271052

Max Phase: Preclinical

Molecular Formula: C26H18F2N4O3

Molecular Weight: 472.45

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2nc(NC(=O)NC(=O)c3c(F)cccc3F)cc3c2[nH]c2ccccc23)cc1

Standard InChI:  InChI=1S/C26H18F2N4O3/c1-35-15-11-9-14(10-12-15)23-24-17(16-5-2-3-8-20(16)29-24)13-21(30-23)31-26(34)32-25(33)22-18(27)6-4-7-19(22)28/h2-13,29H,1H3,(H2,30,31,32,33,34)

Standard InChI Key:  AVACHTVZYGIEEV-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5170214

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Associated Targets(non-human)

Rhizoctonia solani (2251 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: 472.45Molecular Weight (Monoisotopic): 472.1347AlogP: 5.63#Rotatable Bonds: 4
Polar Surface Area: 96.11Molecular Species: NEUTRALHBA: 4HBD: 3
#RO5 Violations: 1HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski): 1
CX Acidic pKa: 8.84CX Basic pKa: 3.41CX LogP: 5.38CX LogD: 5.36
Aromatic Rings: 5Heavy Atoms: 35QED Weighted: 0.32Np Likeness Score: -0.94

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