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SID4262462
ID: ALA1570114
Chembl Id: CHEMBL1570114
PubChem CID: 893468
Max Phase: Preclinical
Molecular Formula: C10H14BrNO2S2
Molecular Weight: 324.27
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CC1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
Standard InChI: InChI=1S/C10H14BrNO2S2/c1-8-4-6-12(7-5-8)16(13,14)10-3-2-9(11)15-10/h2-3,8H,4-7H2,1H3
Standard InChI Key: CHEPIYWIJYHOPN-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: 324.27 | Molecular Weight (Monoisotopic): 322.9649 | AlogP: 2.93 | #Rotatable Bonds: 2 |
| Polar Surface Area: 37.38 | Molecular Species: ┄ | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.05 | CX LogD: 3.05 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.84 | Np Likeness Score: -2.45 |
References
| 1. PubChem BioAssay data set, |
