| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5282475
Max Phase: Preclinical
Molecular Formula: C18H21N9O2
Molecular Weight: 395.43
Associated Items:
Representations
Canonical SMILES: Cn1nc(C2NN(C3CCCN(C(=O)CC#N)C3)c3ncnc(N)c32)cc1C=O
Standard InChI: InChI=1S/C18H21N9O2/c1-25-12(9-28)7-13(23-25)16-15-17(20)21-10-22-18(15)27(24-16)11-3-2-6-26(8-11)14(29)4-5-19/h7,9-11,16,24H,2-4,6,8H2,1H3,(H2,20,21,22)
Standard InChI Key: OVSOBOXJZMMFHF-UHFFFAOYSA-N
Associated Targets(Human)
Tyrosine-protein kinase JAK2 12915 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: 395.43 | Molecular Weight (Monoisotopic): 395.1818 | AlogP: -0.08 | #Rotatable Bonds: 4 |
| Polar Surface Area: 146.06 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.19 | CX Basic pKa: 8.11 | CX LogP: -0.73 | CX LogD: -1.24 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.68 | Np Likeness Score: -1.05 |
References
| 1. Asati V, Anant A, Patel P, Kaur K, Gupta GD.. (2021) Pyrazolopyrimidines as anticancer agents: A review on structural and target-based approaches., 225 [PMID:34438126] [10.1016/j.ejmech.2021.113781] |
Source
Source(1):