ID: ALA2270361
Chembl Id: CHEMBL2270361
PubChem CID: 76334113
Max Phase: Preclinical
Molecular Formula: C17H15BrN2O2
Molecular Weight: 359.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1C(=O)c2c(nc3ccccn23)C(Br)=C1C1CCCCC1
Standard InChI: InChI=1S/C17H15BrN2O2/c18-13-12(10-6-2-1-3-7-10)16(21)17(22)15-14(13)19-11-8-4-5-9-20(11)15/h4-5,8-10H,1-3,6-7H2
Standard InChI Key: CABNQZGSSCOVCK-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 359.22 | Molecular Weight (Monoisotopic): 358.0317 | AlogP: 3.79 | #Rotatable Bonds: 1 |
| Polar Surface Area: 51.44 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.21 | CX LogP: 3.61 | CX LogD: 3.61 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.73 | Np Likeness Score: -0.68 |
| 1. Oettmeier W, Masson K, Hecht H.. (2001) Heterocyclic ortho-quinones, a novel type of Photosystem II inhibitors., 1504 (2): [PMID:11245798] [10.1016/s0005-2728(00)00263-2] |
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