| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA317455
Max Phase: Preclinical
Molecular Formula: C14H21N5O2
Molecular Weight: 291.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)CCCCCCn1cnc2c(N)ncnc21
Standard InChI: InChI=1S/C14H21N5O2/c1-2-21-11(20)7-5-3-4-6-8-19-10-18-12-13(15)16-9-17-14(12)19/h9-10H,2-8H2,1H3,(H2,15,16,17)
Standard InChI Key: DWJFDFOGAQANLU-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: 291.36 | Molecular Weight (Monoisotopic): 291.1695 | AlogP: 1.92 | #Rotatable Bonds: 8 |
| Polar Surface Area: 95.92 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.81 | CX LogP: 1.53 | CX LogD: 1.53 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.59 | Np Likeness Score: -0.62 |
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):