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SID858692
ID: ALA1454721
Chembl Id: CHEMBL1454721
PubChem CID: 660000
Max Phase: Preclinical
Molecular Formula: C18H21FN2O3S
Molecular Weight: 364.44
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CCOC(=O)c1cn(CC)c2cc(N3CCSCC3)c(F)cc2c1=O
Standard InChI: InChI=1S/C18H21FN2O3S/c1-3-20-11-13(18(23)24-4-2)17(22)12-9-14(19)16(10-15(12)20)21-5-7-25-8-6-21/h9-11H,3-8H2,1-2H3
Standard InChI Key: XADSQZGECRVVHC-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 |
|---|
Calculated Properties
| Molecular Weight: 364.44 | Molecular Weight (Monoisotopic): 364.1257 | AlogP: 2.89 | #Rotatable Bonds: 4 |
| Polar Surface Area: 51.54 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.01 | CX LogP: 3.08 | CX LogD: 3.08 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.78 | Np Likeness Score: -1.44 |
References
| 1. PubChem BioAssay data set, |
