ID: ALA494691
Chembl Id: CHEMBL494691
PubChem CID: 4589305
Max Phase: Preclinical
Molecular Formula: C14H10BrN3O
Molecular Weight: 316.16
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: BrCc1ccc(-c2noc(-c3ccncc3)n2)cc1
Standard InChI: InChI=1S/C14H10BrN3O/c15-9-10-1-3-11(4-2-10)13-17-14(19-18-13)12-5-7-16-8-6-12/h1-8H,9H2
Standard InChI Key: RFCQJQMCMSVVOG-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 316.16 | Molecular Weight (Monoisotopic): 315.0007 | AlogP: 3.69 | #Rotatable Bonds: 3 |
| Polar Surface Area: 51.81 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.32 | CX LogP: 3.68 | CX LogD: 3.68 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.69 | Np Likeness Score: -1.54 |
| 1. Ciustea M, Silverman JE, Druck Shudofsky AM, Ricciardi RP.. (2008) Identification of non-nucleoside DNA synthesis inhibitors of vaccinia virus by high-throughput screening., 51 (20): [PMID:18808105] [10.1021/jm800366g] |
| 2. (2015) Therapeutic compounds for blocking DNA synthesis of POX viruses, |
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