ID: ALA2270590
Chembl Id: CHEMBL2270590
PubChem CID: 76330538
Max Phase: Preclinical
Molecular Formula: C14H11BrN2O3
Molecular Weight: 335.16
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCOC1=C(Br)c2nc3ccccn3c2C(=O)C1=O
Standard InChI: InChI=1S/C14H11BrN2O3/c1-2-7-20-14-9(15)10-11(12(18)13(14)19)17-6-4-3-5-8(17)16-10/h3-6H,2,7H2,1H3
Standard InChI Key: COYXBRFTQLIGBA-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: 335.16 | Molecular Weight (Monoisotopic): 333.9953 | AlogP: 2.59 | #Rotatable Bonds: 3 |
| Polar Surface Area: 60.67 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.10 | CX LogP: 2.09 | CX LogD: 2.09 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.81 | 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):
