ID: ALA5192389
Chembl Id: CHEMBL5192389
PubChem CID: 162679629
Max Phase: Preclinical
Molecular Formula: C6H6BrN5
Molecular Weight: 228.05
Associated Items:
Canonical SMILES: CNc1ncnc2c(Br)[nH]nc12
Standard InChI: InChI=1S/C6H6BrN5/c1-8-6-4-3(9-2-10-6)5(7)12-11-4/h2H,1H3,(H,11,12)(H,8,9,10)
Standard InChI Key: AOVWLHFPQGGIAW-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: | 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: 228.05 | Molecular Weight (Monoisotopic): 226.9807 | AlogP: 1.16 | #Rotatable Bonds: 1 |
| Polar Surface Area: 66.49 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.93 | CX Basic pKa: ┄ | CX LogP: 0.65 | CX LogD: 0.64 |
| Aromatic Rings: 2 | Heavy Atoms: 12 | QED Weighted: 0.77 | Np Likeness Score: -0.84 |
| 1. Nai F, Nachawati R, Zálešák F, Wang X, Li Y, Caflisch A.. (2022) Fragment Ligands of the m6A-RNA Reader YTHDF2., 13 (9.0): [PMID:36110386] [10.1021/acsmedchemlett.2c00303] |
Source(1):
