ID: ALA3286624
Chembl Id: CHEMBL3286624
PubChem CID: 332170
Max Phase: Preclinical
Molecular Formula: C13H14BrN3O2
Molecular Weight: 324.18
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1NN=CC1CCC/N=C/c1cc(Br)ccc1O
Standard InChI: InChI=1S/C13H14BrN3O2/c14-11-3-4-12(18)10(6-11)7-15-5-1-2-9-8-16-17-13(9)19/h3-4,6-9,18H,1-2,5H2,(H,17,19)/b15-7+
Standard InChI Key: UDFIUIDTCIVMIF-VIZOYTHASA-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: 324.18 | Molecular Weight (Monoisotopic): 323.0269 | AlogP: 2.09 | #Rotatable Bonds: 5 |
| Polar Surface Area: 74.05 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.46 | CX Basic pKa: 5.73 | CX LogP: 2.06 | CX LogD: 2.01 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.64 | Np Likeness Score: -0.16 |
| 1. Hu H, Mao S, Bugrysheva JV, Pruett S, Liotta DC, Scott JR, Snyder JP.. (2014) Group A streptococcus inhibitors by high-throughput virtual screening., 82 [PMID:24880231] [10.1016/j.ejmech.2014.05.006] |
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