| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA322025
Max Phase: Preclinical
Molecular Formula: C14H21N7O4
Molecular Weight: 351.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(=O)N(CCn1cnc2c(N)ncnc21)CC(=O)NO
Standard InChI: InChI=1S/C14H21N7O4/c1-14(2,3)25-13(23)20(6-9(22)19-24)4-5-21-8-18-10-11(15)16-7-17-12(10)21/h7-8,24H,4-6H2,1-3H3,(H,19,22)(H2,15,16,17)
Standard InChI Key: JDEXUBYCNLGDQO-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: 351.37 | Molecular Weight (Monoisotopic): 351.1655 | AlogP: 0.15 | #Rotatable Bonds: 5 |
| Polar Surface Area: 148.49 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.75 | CX Basic pKa: 4.16 | CX LogP: -0.72 | CX LogD: -0.74 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.51 | Np Likeness Score: -1.14 |
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):