| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5271974
Max Phase: Preclinical
Molecular Formula: C16H21N7
Molecular Weight: 311.39
Associated Items:
Representations
Canonical SMILES: CN(C)CCCNc1nc(N)nc2cc(-c3ccccc3)nn12
Standard InChI: InChI=1S/C16H21N7/c1-22(2)10-6-9-18-16-20-15(17)19-14-11-13(21-23(14)16)12-7-4-3-5-8-12/h3-5,7-8,11H,6,9-10H2,1-2H3,(H3,17,18,19,20)
Standard InChI Key: WICDHIIRVNIUEM-UHFFFAOYSA-N
Associated Targets(Human)
Calcitonin gene-related peptide 1 214 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 311.39 | Molecular Weight (Monoisotopic): 311.1858 | AlogP: 1.74 | #Rotatable Bonds: 6 |
| Polar Surface Area: 84.37 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.40 | CX LogP: 2.09 | CX LogD: 0.10 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.67 | Np Likeness Score: -1.68 |
References
| 1. Alizadeh SR, Ebrahimzadeh MA.. (2021) Pyrazolotriazines: Biological activities, synthetic strategies and recent developments., 223 [PMID:34147747] [10.1016/j.ejmech.2021.113537] |
Source
Source(1):