ID: ALA4570446
Chembl Id: CHEMBL4570446
PubChem CID: 155424170
Max Phase: Preclinical
Molecular Formula: C23H23FN4O2
Molecular Weight: 406.46
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCn1nc(C)c2c1NC(=O)[C@@H](NC(=O)c1cccc(C)c1)[C@H]2c1ccc(F)cc1
Standard InChI: InChI=1S/C23H23FN4O2/c1-4-28-21-18(14(3)27-28)19(15-8-10-17(24)11-9-15)20(23(30)26-21)25-22(29)16-7-5-6-13(2)12-16/h5-12,19-20H,4H2,1-3H3,(H,25,29)(H,26,30)/t19-,20-/m0/s1
Standard InChI Key: DTNILIPWCMHERB-PMACEKPBSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 406.46 | Molecular Weight (Monoisotopic): 406.1805 | AlogP: 3.54 | #Rotatable Bonds: 4 |
| Polar Surface Area: 76.02 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.17 | CX Basic pKa: 2.67 | CX LogP: 3.37 | CX LogD: 3.37 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.70 | Np Likeness Score: -1.42 |
| 1. Kim HS, Hammill JT, Scott DC, Chen Y, Min J, Rector J, Singh B, Schulman BA, Guy RK.. (2019) Discovery of Novel Pyrazolo-pyridone DCN1 Inhibitors Controlling Cullin Neddylation., 62 (18): [PMID:31465221] [10.1021/acs.jmedchem.9b00410] |
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