ID: ALA4095257
Chembl Id: CHEMBL4095257
PubChem CID: 57410333
Max Phase: Preclinical
Molecular Formula: C20H19N3O4
Molecular Weight: 365.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC[C@H]1NC(=O)N(c2ccc(Oc3cccc4c3C3(CC3)CO4)nc2)C1=O
Standard InChI: InChI=1S/C20H19N3O4/c1-2-13-18(24)23(19(25)22-13)12-6-7-16(21-10-12)27-15-5-3-4-14-17(15)20(8-9-20)11-26-14/h3-7,10,13H,2,8-9,11H2,1H3,(H,22,25)/t13-/m1/s1
Standard InChI Key: XOWFIAMSTPQWIU-CYBMUJFWSA-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: 365.39 | Molecular Weight (Monoisotopic): 365.1376 | AlogP: 3.13 | #Rotatable Bonds: 4 |
| Polar Surface Area: 80.76 | 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: 1.65 | CX LogP: 2.56 | CX LogD: 2.56 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.84 | Np Likeness Score: -0.49 |
| 1. (2011) Imidazolidinedione derivatives, |
Source(1):
