ID: ALA4760440
Chembl Id: CHEMBL4760440
PubChem CID: 90389713
Max Phase: Preclinical
Molecular Formula: C20H20N8O
Molecular Weight: 388.44
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1ccc(-n2nnc3cnc(N[C@H]4CCN(c5ccncc5)C4)nc32)cc1
Standard InChI: InChI=1S/C20H20N8O/c1-29-17-4-2-16(3-5-17)28-19-18(25-26-28)12-22-20(24-19)23-14-8-11-27(13-14)15-6-9-21-10-7-15/h2-7,9-10,12,14H,8,11,13H2,1H3,(H,22,23,24)/t14-/m0/s1
Standard InChI Key: GDSSVNNRCKMPPZ-AWEZNQCLSA-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: 388.44 | Molecular Weight (Monoisotopic): 388.1760 | AlogP: 2.30 | #Rotatable Bonds: 5 |
| Polar Surface Area: 93.88 | Molecular Species: BASE | HBA: 9 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.71 | CX LogP: 2.16 | CX LogD: 1.32 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.56 | Np Likeness Score: -1.87 |
| 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] |
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