| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4759319
Max Phase: Preclinical
Molecular Formula: C17H21N7O
Molecular Weight: 339.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(-n2nnc3cnc(N[C@H]4CC[C@H](N)CC4)nc32)cc1
Standard InChI: InChI=1S/C17H21N7O/c1-25-14-8-6-13(7-9-14)24-16-15(22-23-24)10-19-17(21-16)20-12-4-2-11(18)3-5-12/h6-12H,2-5,18H2,1H3,(H,19,20,21)/t11-,12-
Standard InChI Key: OYCSZJFCBXZCDD-HAQNSBGRSA-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: 339.40 | Molecular Weight (Monoisotopic): 339.1808 | AlogP: 1.90 | #Rotatable Bonds: 4 |
| Polar Surface Area: 103.77 | Molecular Species: BASE | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.45 | CX LogP: 1.83 | CX LogD: -0.92 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.75 | Np Likeness Score: -1.54 |
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):