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SID24796464
ID: ALA3196077
Chembl Id: CHEMBL3196077
PubChem CID: 5511764
Max Phase: Preclinical
Molecular Formula: C16H14BrN3O4S
Molecular Weight: 424.28
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(COc1ccc(Br)cc1)N/N=C1/SCC(=O)N1Cc1ccco1
Standard InChI: InChI=1S/C16H14BrN3O4S/c17-11-3-5-12(6-4-11)24-9-14(21)18-19-16-20(15(22)10-25-16)8-13-2-1-7-23-13/h1-7H,8-10H2,(H,18,21)/b19-16+
Standard InChI Key: MKEJZSYQIWDABV-KNTRCKAVSA-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: 424.28 | Molecular Weight (Monoisotopic): 422.9888 | AlogP: 2.58 | #Rotatable Bonds: 6 |
| Polar Surface Area: 84.14 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.67 | CX Basic pKa: ┄ | CX LogP: 2.44 | CX LogD: 2.44 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.72 | Np Likeness Score: -1.96 |
References
| 1. PubChem BioAssay data set, |
