ID: ALA68924
Chembl Id: CHEMBL68924
PubChem CID: 11032616
Max Phase: Preclinical
Molecular Formula: C11H12N6O2
Molecular Weight: 260.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ncnc2c1ncn2[C@H]1C=C[C@@H](C(=O)NO)C1
Standard InChI: InChI=1S/C11H12N6O2/c12-9-8-10(14-4-13-9)17(5-15-8)7-2-1-6(3-7)11(18)16-19/h1-2,4-7,19H,3H2,(H,16,18)(H2,12,13,14)/t6-,7+/m1/s1
Standard InChI Key: CJIKFXCNDDQKNZ-RQJHMYQMSA-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: 260.26 | Molecular Weight (Monoisotopic): 260.1022 | AlogP: 0.03 | #Rotatable Bonds: 2 |
| Polar Surface Area: 118.95 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.83 | CX Basic pKa: 4.12 | CX LogP: -0.75 | CX LogD: -0.76 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.40 | Np Likeness Score: 0.31 |
| 1. Levy DE, Bao M, Cherbavaz DB, Tomlinson JE, Sedlock DM, Homcy CJ, Scarborough RM.. (2003) Metal coordination-based inhibitors of adenylyl cyclase: novel potent P-site antagonists., 46 (11): [PMID:12747789] [10.1021/jm0205604] |
Source(1):
