ID: ALA1706280
Chembl Id: CHEMBL1706280
PubChem CID: 7997784
Max Phase: Preclinical
Molecular Formula: C23H18N2O5
Molecular Weight: 402.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccccc1NC(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12
Standard InChI: InChI=1S/C23H18N2O5/c1-28-20-10-5-4-9-18(20)25-22(26)14-30-23(27)16-13-19(21-11-6-12-29-21)24-17-8-3-2-7-15(16)17/h2-13H,14H2,1H3,(H,25,26)
Standard InChI Key: HMPHMVSVRAFTGZ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 402.41 | Molecular Weight (Monoisotopic): 402.1216 | AlogP: 4.30 | #Rotatable Bonds: 6 |
| Polar Surface Area: 90.66 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.65 | CX Basic pKa: 0.34 | CX LogP: 3.98 | CX LogD: 3.98 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.48 | Np Likeness Score: -1.65 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source(1):
