| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA105178
Max Phase: Preclinical
Molecular Formula: C10H14N6O3
Molecular Weight: 266.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1ncn2CCCOCC(=O)NO
Standard InChI: InChI=1S/C10H14N6O3/c11-9-8-10(13-5-12-9)16(6-14-8)2-1-3-19-4-7(17)15-18/h5-6,18H,1-4H2,(H,15,17)(H2,11,12,13)
Standard InChI Key: IEXUMNLSIREDAK-UHFFFAOYSA-N
Associated Targets(Human)
Adenylate cyclase type V 137 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 266.26 | Molecular Weight (Monoisotopic): 266.1127 | AlogP: -0.68 | #Rotatable Bonds: 6 |
| Polar Surface Area: 128.18 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.64 | CX Basic pKa: 3.81 | CX LogP: -1.63 | CX LogD: -1.65 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.36 | Np Likeness Score: -1.10 |
References
| 1. 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] |
| 2. 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
Source(1):