ID: ALA4555061
Chembl Id: CHEMBL4555061
PubChem CID: 134415752
Max Phase: Preclinical
Molecular Formula: C12H11N7O3
Molecular Weight: 301.27
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(O)c1nonc1NCn1nnnc1Cc1ccccc1
Standard InChI: InChI=1S/C12H11N7O3/c20-12(21)10-11(16-22-15-10)13-7-19-9(14-17-18-19)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,13,16)(H,20,21)
Standard InChI Key: PUTXFHUYYIJFOM-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: Unknown | 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: 301.27 | Molecular Weight (Monoisotopic): 301.0923 | AlogP: 0.41 | #Rotatable Bonds: 6 |
| Polar Surface Area: 131.85 | Molecular Species: ACID | HBA: 9 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.95 | CX Basic pKa: ┄ | CX LogP: 1.57 | CX LogD: -1.62 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.66 | Np Likeness Score: -1.92 |
| 1. Bosc D, Camberlein V, Gealageas R, Castillo-Aguilera O, Deprez B, Deprez-Poulain R.. (2020) Kinetic Target-Guided Synthesis: Reaching the Age of Maturity., 63 (8): [PMID:31820982] [10.1021/acs.jmedchem.9b01183] |
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