ID: ALA2398663
Chembl Id: CHEMBL2398663
Cas Number: 1183090-50-7
PubChem CID: 54595320
Max Phase: Preclinical
Molecular Formula: C13H8FNO2
Molecular Weight: 229.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N#Cc1ccc(Oc2ccccc2O)c(F)c1
Standard InChI: InChI=1S/C13H8FNO2/c14-10-7-9(8-15)5-6-12(10)17-13-4-2-1-3-11(13)16/h1-7,16H
Standard InChI Key: OCEOHJLRTQYDSB-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 229.21 | Molecular Weight (Monoisotopic): 229.0539 | AlogP: 3.20 | #Rotatable Bonds: 2 |
| Polar Surface Area: 53.25 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.15 | CX Basic pKa: ┄ | CX LogP: 3.17 | CX LogD: 3.10 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.86 | Np Likeness Score: -1.04 |
| 1. Hu X, Compton JR, Abdulhameed MD, Marchand CL, Robertson KL, Leary DH, Jadhav A, Hershfield JR, Wallqvist A, Friedlander AM, Legler PM.. (2013) 3-substituted indole inhibitors against Francisella tularensis FabI identified by structure-based virtual screening., 56 (13): [PMID:23815100] [10.1021/jm4001242] |
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