ID: ALA68614
Chembl Id: CHEMBL68614
PubChem CID: 11776872
Max Phase: Preclinical
Molecular Formula: C10H14N6O2
Molecular Weight: 250.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ncnc2c1ncn2CCCCC(=O)NO
Standard InChI: InChI=1S/C10H14N6O2/c11-9-8-10(13-5-12-9)16(6-14-8)4-2-1-3-7(17)15-18/h5-6,18H,1-4H2,(H,15,17)(H2,11,12,13)
Standard InChI Key: GRMSOSNYKBSHQO-UHFFFAOYSA-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: 250.26 | Molecular Weight (Monoisotopic): 250.1178 | AlogP: 0.08 | #Rotatable Bonds: 5 |
| 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: 8.91 | CX Basic pKa: 3.81 | CX LogP: -0.67 | CX LogD: -0.68 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.39 | Np Likeness Score: -0.77 |
| 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] |
| 2. Levy D, Marlowe C, Kane-Maguire K, Bao M, Cherbavaz D, Tomlinson J, Sedlock D, Scarborough R.. (2002) Hydroxamate based inhibitors of adenylyl cyclase. Part 1: the effect of acyclic linkers on P-site binding., 12 (21): [PMID:12372507] [10.1016/s0960-894x(02)00653-4] |
| 3. Levy D, Bao M, Tomlinson J, Scarborough R.. (2002) Hydroxamate based inhibitors of adenylyl cyclase. Part 2: the effect of cyclic linkers on P-site binding., 12 (21): [PMID:12372508] [10.1016/s0960-894x(02)00654-6] |
Source(1):
