ID: ALA5268030
Chembl Id: CHEMBL5268030
Max Phase: Preclinical
Molecular Formula: C23H14N4O3
Molecular Weight: 394.39
Associated Items:
Canonical SMILES: N#C/C(=N\Nc1ccccc1)C1=COC(c2cc3ccccc3oc2=O)=CC1C#N
Standard InChI: InChI=1S/C23H14N4O3/c24-12-16-11-22(18-10-15-6-4-5-9-21(15)30-23(18)28)29-14-19(16)20(13-25)27-26-17-7-2-1-3-8-17/h1-11,14,16,26H/b27-20+
Standard InChI Key: HGNNLEOMMCNUIX-NHFJDJAPSA-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: 394.39 | Molecular Weight (Monoisotopic): 394.1066 | AlogP: 4.18 | #Rotatable Bonds: 4 |
| Polar Surface Area: 111.41 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.59 | CX Basic pKa: 1.07 | CX LogP: 3.48 | CX LogD: 2.63 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.40 | Np Likeness Score: -0.30 |
| 1. Gonçalves GA, Spillere AR, das Neves GM, Kagami LP, von Poser GL, Canto RFS, Eifler-Lima V.. (2020) Natural and synthetic coumarins as antileishmanial agents: A review., 203 [PMID:32668302] [10.1016/j.ejmech.2020.112514] |
Source(1):
