| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA104919
Max Phase: Preclinical
Molecular Formula: C12H17N5O2
Molecular Weight: 263.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1ncn2CCCCCCC(=O)O
Standard InChI: InChI=1S/C12H17N5O2/c13-11-10-12(15-7-14-11)17(8-16-10)6-4-2-1-3-5-9(18)19/h7-8H,1-6H2,(H,18,19)(H2,13,14,15)
Standard InChI Key: MPNBGXGUVWYIIB-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: 263.30 | Molecular Weight (Monoisotopic): 263.1382 | AlogP: 1.44 | #Rotatable Bonds: 7 |
| Polar Surface Area: 106.92 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.39 | CX Basic pKa: 5.00 | CX LogP: 0.49 | CX LogD: -1.71 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.73 | Np Likeness Score: -0.44 |
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):