ID: ALA2270357
Chembl Id: CHEMBL2270357
PubChem CID: 76323287
Max Phase: Preclinical
Molecular Formula: C13H9BrN2O2
Molecular Weight: 305.13
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC1=C(Br)c2nc3ccccn3c2C(=O)C1=O
Standard InChI: InChI=1S/C13H9BrN2O2/c1-2-7-9(14)10-11(13(18)12(7)17)16-6-4-3-5-8(16)15-10/h3-6H,2H2,1H3
Standard InChI Key: SUCWKEBEXAAQHI-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: 305.13 | Molecular Weight (Monoisotopic): 303.9847 | AlogP: 2.62 | #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: 3.22 | CX LogP: 2.46 | CX LogD: 2.46 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.76 | Np Likeness Score: -1.06 |
| 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] |
Source(1):
