| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5196142
Max Phase: Preclinical
Molecular Formula: C23H22N6O4
Molecular Weight: 446.47
Associated Items:
Representations
Canonical SMILES: Nc1nc(Oc2ccc(NC(=O)N[C@@H](CCc3ccccc3)C(=O)O)cc2)c2cc[nH]c2n1
Standard InChI: InChI=1S/C23H22N6O4/c24-22-28-19-17(12-13-25-19)20(29-22)33-16-9-7-15(8-10-16)26-23(32)27-18(21(30)31)11-6-14-4-2-1-3-5-14/h1-5,7-10,12-13,18H,6,11H2,(H,30,31)(H2,26,27,32)(H3,24,25,28,29)/t18-/m0/s1
Standard InChI Key: PCOWASOBSDEANU-SFHVURJKSA-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: 446.47 | Molecular Weight (Monoisotopic): 446.1703 | AlogP: 3.54 | #Rotatable Bonds: 8 |
| Polar Surface Area: 155.25 | Molecular Species: ACID | HBA: 6 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.65 | CX Basic pKa: 6.52 | CX LogP: 1.61 | CX LogD: 0.79 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.28 | Np Likeness Score: -0.77 |
References
| 1. Henry SP, Liosi ME, Ippolito JA, Cutrona KJ, Krimmer SG, Newton AS, Schlessinger J, Jorgensen WL.. (2022) Conversion of a False Virtual Screen Hit into Selective JAK2 JH2 Domain Binders Using Convergent Design Strategies., 13 (5.0): [PMID:35586418] [10.1021/acsmedchemlett.2c00051] |
Source
Source(1):