ID: ALA4089979
Chembl Id: CHEMBL4089979
PubChem CID: 53241402
Max Phase: Preclinical
Molecular Formula: C20H18N4O3
Molecular Weight: 362.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC[C@H]1NC(=O)N(c2ccc(Oc3ccc(C#N)c(C4CC4)c3)nc2)C1=O
Standard InChI: InChI=1S/C20H18N4O3/c1-2-17-19(25)24(20(26)23-17)14-6-8-18(22-11-14)27-15-7-5-13(10-21)16(9-15)12-3-4-12/h5-9,11-12,17H,2-4H2,1H3,(H,23,26)/t17-/m1/s1
Standard InChI Key: IFVGENLCCIDWSC-QGZVFWFLSA-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: 362.39 | Molecular Weight (Monoisotopic): 362.1379 | AlogP: 3.46 | #Rotatable Bonds: 5 |
| Polar Surface Area: 95.32 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.73 | CX Basic pKa: 1.66 | CX LogP: 3.04 | CX LogD: 3.04 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.82 | Np Likeness Score: -1.13 |
| 1. (2011) Imidazolidinedione derivatives, |
Source(1):
