1-(2-isothiocyanatoethyl)-1H-indole

ID: ALA5274526

Chembl Id: CHEMBL5274526

Max Phase: Preclinical

Molecular Formula: C11H10N2S

Molecular Weight: 202.28

Associated Items:

Names and Identifiers

Canonical SMILES:  S=C=NCCn1ccc2ccccc21

Standard InChI:  InChI=1S/C11H10N2S/c14-9-12-6-8-13-7-5-10-3-1-2-4-11(10)13/h1-5,7H,6,8H2

Standard InChI Key:  FVRZLHSGVJXLOY-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5274526

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Associated Targets(Human)

HepG2 (196354 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MKN-28 (466 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Staphylococcus aureus (210822 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: 202.28Molecular Weight (Monoisotopic): 202.0565AlogP: 2.74#Rotatable Bonds: 3
Polar Surface Area: 17.29Molecular Species: NEUTRALHBA: 3HBD: 0
#RO5 Violations: 0HBA (Lipinski): 2HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 0.98CX LogP: 3.19CX LogD: 3.19
Aromatic Rings: 2Heavy Atoms: 14QED Weighted: 0.55Np Likeness Score: -0.80

References

1. Qin HL, Liu J, Fang WY, Ravindar L, Rakesh KP..  (2020)  Indole-based derivatives as potential antibacterial activity against methicillin-resistance Staphylococcus aureus (MRSA).,  194  [PMID:32220687] [10.1016/j.ejmech.2020.112245]

Source