| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA105636
Max Phase: Preclinical
Molecular Formula: C12H14N6O3
Molecular Weight: 290.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1C=C[C@H](OCC(=O)NO)C1
Standard InChI: InChI=1S/C12H14N6O3/c13-11-10-12(15-5-14-11)18(6-16-10)7-1-2-8(3-7)21-4-9(19)17-20/h1-2,5-8,20H,3-4H2,(H,17,19)(H2,13,14,15)/t7-,8+/m1/s1
Standard InChI Key: IDSNWXKWAHXXNG-SFYZADRCSA-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: 290.28 | Molecular Weight (Monoisotopic): 290.1127 | AlogP: -0.20 | #Rotatable Bonds: 4 |
| 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: 4.12 | CX LogP: -1.15 | CX LogD: -1.18 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.40 | Np Likeness Score: 0.31 |
References
| 1. 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] |
| 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):