ID: ALA4741134
Chembl Id: CHEMBL4741134
PubChem CID: 71667612
Max Phase: Preclinical
Molecular Formula: C21H25N9O
Molecular Weight: 419.49
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCOc1ccc(-n2nnc3cnc(Nc4cnn(C5CCN(C)CC5)c4)nc32)cc1
Standard InChI: InChI=1S/C21H25N9O/c1-3-31-18-6-4-17(5-7-18)30-20-19(26-27-30)13-22-21(25-20)24-15-12-23-29(14-15)16-8-10-28(2)11-9-16/h4-7,12-14,16H,3,8-11H2,1-2H3,(H,22,24,25)
Standard InChI Key: GYJNFCRUTKYKNV-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 419.49 | Molecular Weight (Monoisotopic): 419.2182 | AlogP: 2.82 | #Rotatable Bonds: 6 |
| Polar Surface Area: 98.81 | Molecular Species: BASE | HBA: 10 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.26 | CX Basic pKa: 8.88 | CX LogP: 2.08 | CX LogD: 0.79 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.51 | Np Likeness Score: -1.91 |
| 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(1):
