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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
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 202.28 | Molecular Weight (Monoisotopic): 202.0565 | AlogP: 2.74 | #Rotatable Bonds: 3 |
Polar Surface Area: 17.29 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
#RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: 0.98 | CX LogP: 3.19 | CX LogD: 3.19 |
Aromatic Rings: 2 | Heavy Atoms: 14 | QED Weighted: 0.55 | Np 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] |