| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA102338
Max Phase: Preclinical
Molecular Formula: C14H20N6O4
Molecular Weight: 336.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(=O)N(CCn1cnc2c(N)ncnc21)CC(=O)O
Standard InChI: InChI=1S/C14H20N6O4/c1-14(2,3)24-13(23)19(6-9(21)22)4-5-20-8-18-10-11(15)16-7-17-12(10)20/h7-8H,4-6H2,1-3H3,(H,21,22)(H2,15,16,17)
Standard InChI Key: ZQXVKPCTWKTXPK-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: 336.35 | Molecular Weight (Monoisotopic): 336.1546 | AlogP: 0.73 | #Rotatable Bonds: 5 |
| Polar Surface Area: 136.46 | Molecular Species: ACID | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.47 | CX Basic pKa: 4.26 | CX LogP: -0.85 | CX LogD: -3.26 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.82 | Np Likeness Score: -0.98 |
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] |
Source
Source(1):