ID: ALA5179548
Chembl Id: CHEMBL5179548
Cas Number: 2009-52-1
PubChem CID: 94845
Max Phase: Preclinical
Molecular Formula: C7H9N5
Molecular Weight: 163.18
Associated Items:
Canonical SMILES: CNc1ncnc2c1ncn2C
Standard InChI: InChI=1S/C7H9N5/c1-8-6-5-7(10-3-9-6)12(2)4-11-5/h3-4H,1-2H3,(H,8,9,10)
Standard InChI Key: GRDLXXJSRHDATN-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: Yes | 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 163.18 | Molecular Weight (Monoisotopic): 163.0858 | AlogP: 0.40 | #Rotatable Bonds: 1 |
| Polar Surface Area: 55.63 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.71 | CX LogP: -0.01 | CX LogD: -0.01 |
| Aromatic Rings: 2 | Heavy Atoms: 12 | QED Weighted: 0.66 | Np Likeness Score: -0.75 |
| 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] |
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