| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4448799
Max Phase: Preclinical
Molecular Formula: C16H12FN3O2
Molecular Weight: 297.29
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C(=O)Nc2nnc(-c3ccc(F)cc3)o2)cc1
Standard InChI: InChI=1S/C16H12FN3O2/c1-10-2-4-11(5-3-10)14(21)18-16-20-19-15(22-16)12-6-8-13(17)9-7-12/h2-9H,1H3,(H,18,20,21)
Standard InChI Key: NZNZRCNFBVHISL-UHFFFAOYSA-N
Associated Targets(Human)
Brain adenylate cyclase 1 372 Activities
Adenylate cyclase type VIII 190 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HEK293 82097 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Adenylate cyclase type II 148 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Adenylate cyclase type V 137 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 297.29 | Molecular Weight (Monoisotopic): 297.0914 | AlogP: 3.44 | #Rotatable Bonds: 3 |
| Polar Surface Area: 68.02 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.79 | CX Basic pKa: | CX LogP: 3.41 | CX LogD: 3.41 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.80 | Np Likeness Score: -2.09 |
References
| 1. Kaur J, Soto-Velasquez M, Ding Z, Ghanbarpour A, Lill MA, van Rijn RM, Watts VJ, Flaherty DP.. (2019) Optimization of a 1,3,4-oxadiazole series for inhibition of Ca2+/calmodulin-stimulated activity of adenylyl cyclases 1 and 8 for the treatment of chronic pain., 162 [PMID:30472604] [10.1016/j.ejmech.2018.11.036] |
Source
Source(1):