ID: ALA4791372
Chembl Id: CHEMBL4791372
PubChem CID: 162671549
Max Phase: Preclinical
Molecular Formula: C17H20N6O
Molecular Weight: 324.39
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1ccc(-n2ncc3cnc(N[C@H]4CC[C@@H](N)C4)nc32)cc1
Standard InChI: InChI=1S/C17H20N6O/c1-24-15-6-4-14(5-7-15)23-16-11(10-20-23)9-19-17(22-16)21-13-3-2-12(18)8-13/h4-7,9-10,12-13H,2-3,8,18H2,1H3,(H,19,21,22)/t12-,13+/m1/s1
Standard InChI Key: HYPNQYDPSSZBME-OLZOCXBDSA-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: 324.39 | Molecular Weight (Monoisotopic): 324.1699 | AlogP: 2.12 | #Rotatable Bonds: 4 |
| Polar Surface Area: 90.88 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.06 | CX LogP: 1.30 | CX LogD: -1.20 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.76 | Np Likeness Score: -1.26 |
| 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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