| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA104972
Max Phase: Preclinical
Molecular Formula: C12H17N5O3
Molecular Weight: 279.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)COCCCn1cnc2c(N)ncnc21
Standard InChI: InChI=1S/C12H17N5O3/c1-2-20-9(18)6-19-5-3-4-17-8-16-10-11(13)14-7-15-12(10)17/h7-8H,2-6H2,1H3,(H2,13,14,15)
Standard InChI Key: DOWMTCFEIZVTQH-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: 279.30 | Molecular Weight (Monoisotopic): 279.1331 | AlogP: 0.38 | #Rotatable Bonds: 7 |
| Polar Surface Area: 105.15 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.81 | CX LogP: -0.31 | CX LogD: -0.31 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.58 | Np Likeness Score: -1.05 |
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):