ID: ALA5279965
Chembl Id: CHEMBL5279965
Max Phase: Preclinical
Molecular Formula: C15H20N4O
Molecular Weight: 272.35
Associated Items:
Canonical SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(N)=O)cc1
Standard InChI: InChI=1S/C15H20N4O/c1-10-5-7-11(8-6-10)19-13(17-14(16)20)9-12(18-19)15(2,3)4/h5-9H,1-4H3,(H3,16,17,20)
Standard InChI Key: PXDGOKVFTJDAPC-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: | 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: 272.35 | Molecular Weight (Monoisotopic): 272.1637 | AlogP: 2.97 | #Rotatable Bonds: 2 |
| Polar Surface Area: 72.94 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.70 | CX Basic pKa: 1.92 | CX LogP: 3.50 | CX LogD: 3.50 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.88 | Np Likeness Score: -1.90 |
| 1. Wu D, Zhang Z, Chen X, Yan Y, Liu X.. (2021) Angel or Devil ? - CDK8 as the new drug target., 213 [PMID:33257171] [10.1016/j.ejmech.2020.113043] |
Source(1):
