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ID: ALA1477459
Max Phase: Preclinical
Molecular Formula: C11H11FN2OS
Molecular Weight: 238.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Fc1cccc2sc(N3CCOCC3)nc12
Standard InChI: InChI=1S/C11H11FN2OS/c12-8-2-1-3-9-10(8)13-11(16-9)14-4-6-15-7-5-14/h1-3H,4-7H2
Standard InChI Key: FCTSGZPILMIUTP-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 238.29 | Molecular Weight (Monoisotopic): 238.0576 | AlogP: 2.27 | #Rotatable Bonds: 1 |
| Polar Surface Area: 25.36 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.20 | CX LogP: 2.83 | CX LogD: 2.83 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.76 | Np Likeness Score: -3.05 |
References
| 1. PubChem BioAssay data set, |
| 2. Devine SM, Mulcair MD, Debono CO, Leung EW, Nissink JW, Lim SS, Chandrashekaran IR, Vazirani M, Mohanty B, Simpson JS, Baell JB, Scammells PJ, Norton RS, Scanlon MJ.. (2015) Promiscuous 2-aminothiazoles (PrATs): a frequent hitting scaffold., 58 (3): [PMID:25559643] [10.1021/jm501402x] |
