methyl 1-carbamoyl-9H-pyrido[3,4-b]indole-3-carboxylate

ID: ALA5190002

Chembl Id: CHEMBL5190002

PubChem CID: 146382322

Max Phase: Preclinical

Molecular Formula: C14H11N3O3

Molecular Weight: 269.26

Associated Items:

Names and Identifiers

Canonical SMILES:  COC(=O)c1cc2c([nH]c3ccccc32)c(C(N)=O)n1

Standard InChI:  InChI=1S/C14H11N3O3/c1-20-14(19)10-6-8-7-4-2-3-5-9(7)16-11(8)12(17-10)13(15)18/h2-6,16H,1H3,(H2,15,18)

Standard InChI Key:  VWLWMDNSPZUJAS-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5190002

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Associated Targets(non-human)

Gaeumannomyces graminis (93 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Botrytis cinerea (4183 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: 269.26Molecular Weight (Monoisotopic): 269.0800AlogP: 1.60#Rotatable Bonds: 2
Polar Surface Area: 98.07Molecular Species: NEUTRALHBA: 4HBD: 2
#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 3#RO5 Violations (Lipinski): 0
CX Acidic pKa: 10.54CX Basic pKa: 0.47CX LogP: 1.30CX LogD: 1.30
Aromatic Rings: 3Heavy Atoms: 20QED Weighted: 0.69Np Likeness Score: -0.11

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