| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4782829
Max Phase: Preclinical
Molecular Formula: C17H20N6O
Molecular Weight: 324.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2n[nH]c3cnc(N[C@@H]4CC[C@@H](N)C4)nc23)cc1
Standard InChI: InChI=1S/C17H20N6O/c1-24-13-6-2-10(3-7-13)15-16-14(22-23-15)9-19-17(21-16)20-12-5-4-11(18)8-12/h2-3,6-7,9,11-12H,4-5,8,18H2,1H3,(H,22,23)(H,19,20,21)/t11-,12-/m1/s1
Standard InChI Key: CXDVZIYQYYSEBQ-VXGBXAGGSA-N
Associated Targets(Human)
Mitogen-activated protein kinase 6 562 Activities
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: 324.39 | Molecular Weight (Monoisotopic): 324.1699 | AlogP: 2.32 | #Rotatable Bonds: 4 |
| Polar Surface Area: 101.74 | Molecular Species: BASE | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.56 | CX Basic pKa: 10.04 | CX LogP: 1.42 | CX LogD: -0.93 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.68 | Np Likeness Score: -0.92 |
References
| 1. Grädler U,Busch M,Leuthner B,Raba M,Burgdorf L,Lehmann M,Linde N,Esdar C. (2020) Biochemical, cellular and structural characterization of novel and selective ERK3 inhibitors., 30 (22): [PMID:32927028] [10.1016/j.bmcl.2020.127551] |
Source
Source(1):