| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4786970
Max Phase: Preclinical
Molecular Formula: C17H21N11
Molecular Weight: 379.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN1CCC(n2cc(Nc3ncc4nnn(-c5ccn(C)n5)c4n3)cn2)CC1
Standard InChI: InChI=1S/C17H21N11/c1-25-6-3-13(4-7-25)27-11-12(9-19-27)20-17-18-10-14-16(21-17)28(24-22-14)15-5-8-26(2)23-15/h5,8-11,13H,3-4,6-7H2,1-2H3,(H,18,20,21)
Standard InChI Key: QLMUKECAWOUFRJ-UHFFFAOYSA-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: 379.43 | Molecular Weight (Monoisotopic): 379.1981 | AlogP: 1.15 | #Rotatable Bonds: 4 |
| Polar Surface Area: 107.40 | Molecular Species: BASE | HBA: 11 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.23 | CX Basic pKa: 8.88 | CX LogP: 0.89 | CX LogD: -0.38 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.56 | Np Likeness Score: -2.11 |
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):