| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA320109
Max Phase: Preclinical
Molecular Formula: C15H22N6O4
Molecular Weight: 350.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)CN(CCn1cnc2c(N)ncnc21)C(=O)OC(C)(C)C
Standard InChI: InChI=1S/C15H22N6O4/c1-15(2,3)25-14(23)20(7-10(22)24-4)5-6-21-9-19-11-12(16)17-8-18-13(11)21/h8-9H,5-7H2,1-4H3,(H2,16,17,18)
Standard InChI Key: NJIXLQDMFHDXBN-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: 350.38 | Molecular Weight (Monoisotopic): 350.1703 | AlogP: 0.82 | #Rotatable Bonds: 5 |
| Polar Surface Area: 125.46 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.16 | CX LogP: 0.24 | CX LogD: 0.24 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.79 | Np Likeness Score: -1.15 |
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):