| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4764076
Max Phase: Preclinical
Molecular Formula: C18H22N6O2
Molecular Weight: 354.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(-n2nnc3cnc(N[C@H]4CC[C@H](CO)CC4)nc32)cc1
Standard InChI: InChI=1S/C18H22N6O2/c1-26-15-8-6-14(7-9-15)24-17-16(22-23-24)10-19-18(21-17)20-13-4-2-12(11-25)3-5-13/h6-10,12-13,25H,2-5,11H2,1H3,(H,19,20,21)/t12-,13-
Standard InChI Key: ZHURSLXNNAPMNU-JOCQHMNTSA-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: 354.41 | Molecular Weight (Monoisotopic): 354.1804 | AlogP: 2.18 | #Rotatable Bonds: 5 |
| Polar Surface Area: 97.98 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.52 | CX LogP: 2.25 | CX LogD: 2.25 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.72 | Np Likeness Score: -1.34 |
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):