| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5268861
Max Phase: Preclinical
Molecular Formula: C20H22F3N7S
Molecular Weight: 449.51
Associated Items:
Representations
Canonical SMILES: N[C@@H]1CCCC12CCN(c1nc3nc(Sc4cccnc4C(F)(F)F)cnc3[nH]1)CC2
Standard InChI: InChI=1S/C20H22F3N7S/c21-20(22,23)15-12(3-2-8-25-15)31-14-11-26-16-17(27-14)29-18(28-16)30-9-6-19(7-10-30)5-1-4-13(19)24/h2-3,8,11,13H,1,4-7,9-10,24H2,(H,26,27,28,29)/t13-/m1/s1
Standard InChI Key: VWHLRFGLXDKOAV-CYBMUJFWSA-N
Associated Targets(Human)
Protein-tyrosine phosphatase 2C 2297 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: 449.51 | Molecular Weight (Monoisotopic): 449.1609 | AlogP: 4.02 | #Rotatable Bonds: 3 |
| Polar Surface Area: 96.61 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.88 | CX Basic pKa: 10.09 | CX LogP: 3.20 | CX LogD: 1.07 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.62 | Np Likeness Score: -0.76 |
References
| 1. Torrente E, Fodale V, Ciammaichella A, Ferrigno F, Ontoria JM, Ponzi S, Rossetti I, Sferrazza A, Amaudrut J, Missineo A, Esposito S, Palombo S, Nibbio M, Cerretani M, Bisbocci M, Cellucci A, di Marco A, Alli C, Pucci V, Toniatti C, Petrocchi A.. (2023) Discovery of a Novel Series of Imidazopyrazine Derivatives as Potent SHP2 Allosteric Inhibitors., 14 (2.0): [PMID:36793438] [10.1021/acsmedchemlett.2c00454] |
Source
Source(1):