ID: ALA4068894
Chembl Id: CHEMBL4068894
PubChem CID: 71004505
Max Phase: Preclinical
Molecular Formula: C19H18N4O3
Molecular Weight: 350.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCc1cc(Oc2ccc(N3C(=O)N[C@H](CC)C3=O)cn2)ccc1C#N
Standard InChI: InChI=1S/C19H18N4O3/c1-3-12-9-15(7-5-13(12)10-20)26-17-8-6-14(11-21-17)23-18(24)16(4-2)22-19(23)25/h5-9,11,16H,3-4H2,1-2H3,(H,22,25)/t16-/m1/s1
Standard InChI Key: CTXYLOVOBWIQNK-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: 350.38 | Molecular Weight (Monoisotopic): 350.1379 | AlogP: 3.14 | #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: 3.21 | CX LogD: 3.21 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.84 | Np Likeness Score: -1.37 |
| 1. (2011) Imidazolidinedione derivatives, |
Source(1):
