ID: ALA2270586
Chembl Id: CHEMBL2270586
PubChem CID: 76323306
Max Phase: Preclinical
Molecular Formula: C16H15BrN2O2
Molecular Weight: 347.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC(CC)C1=C(Br)c2nc3ccccn3c2C(=O)C1=O
Standard InChI: InChI=1S/C16H15BrN2O2/c1-3-9(4-2)11-12(17)13-14(16(21)15(11)20)19-8-6-5-7-10(19)18-13/h5-9H,3-4H2,1-2H3
Standard InChI Key: YEKIDIXGBGAKTB-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: 347.21 | Molecular Weight (Monoisotopic): 346.0317 | AlogP: 3.64 | #Rotatable Bonds: 3 |
| 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: 3.63 | CX LogD: 3.63 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.80 | Np Likeness Score: -0.72 |
| 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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