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SID49822214
ID: ALA1385129
Chembl Id: CHEMBL1385129
PubChem CID: 24818313
Max Phase: Preclinical
Molecular Formula: C16H11BrN2O3
Molecular Weight: 359.18
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(COC(=O)c1[nH]nc2ccccc12)c1cccc(Br)c1
Standard InChI: InChI=1S/C16H11BrN2O3/c17-11-5-3-4-10(8-11)14(20)9-22-16(21)15-12-6-1-2-7-13(12)18-19-15/h1-8H,9H2,(H,18,19)
Standard InChI Key: HFEGVWJANKMPAW-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: 359.18 | Molecular Weight (Monoisotopic): 357.9953 | AlogP: 3.37 | #Rotatable Bonds: 4 |
| Polar Surface Area: 72.05 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.72 | CX Basic pKa: 0.50 | CX LogP: 3.58 | CX LogD: 3.41 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.57 | Np Likeness Score: -1.32 |
References
| 1. PubChem BioAssay data set, |
