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SID26729976
ID: ALA1349162
Chembl Id: CHEMBL1349162
PubChem CID: 2810200
Max Phase: Preclinical
Molecular Formula: C19H23BrFN3O4S
Molecular Weight: 488.38
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: COC(=O)c1ccc(S(=O)(=O)N2CCCN(Cc3cccc(Br)c3F)CC2)n1C
Standard InChI: InChI=1S/C19H23BrFN3O4S/c1-22-16(19(25)28-2)7-8-17(22)29(26,27)24-10-4-9-23(11-12-24)13-14-5-3-6-15(20)18(14)21/h3,5-8H,4,9-13H2,1-2H3
Standard InChI Key: HCSWAMGBOJXIHF-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: 488.38 | Molecular Weight (Monoisotopic): 487.0577 | AlogP: 2.61 | #Rotatable Bonds: 5 |
| Polar Surface Area: 71.85 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.45 | CX LogP: 2.89 | CX LogD: 2.88 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.61 | Np Likeness Score: -1.57 |
References
| 1. PubChem BioAssay data set, |
