ID: ALA4084086
Chembl Id: CHEMBL4084086
PubChem CID: 53241405
Max Phase: Preclinical
Molecular Formula: C20H20N4O4
Molecular Weight: 380.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC[C@H]1NC(=O)N(c2ccc(Oc3ccc(C#N)c(OC(C)C)c3)nc2)C1=O
Standard InChI: InChI=1S/C20H20N4O4/c1-4-16-19(25)24(20(26)23-16)14-6-8-18(22-11-14)28-15-7-5-13(10-21)17(9-15)27-12(2)3/h5-9,11-12,16H,4H2,1-3H3,(H,23,26)/t16-/m1/s1
Standard InChI Key: SWDQPUHZXXVHMN-MRXNPFEDSA-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: Small molecule | 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: 380.40 | Molecular Weight (Monoisotopic): 380.1485 | AlogP: 3.37 | #Rotatable Bonds: 6 |
| Polar Surface Area: 104.55 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.73 | CX Basic pKa: 1.66 | CX LogP: 2.87 | CX LogD: 2.87 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.77 | Np Likeness Score: -1.35 |
| 1. (2011) Imidazolidinedione derivatives, |
Source(1):
