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ID: ALA1730176
Max Phase: Preclinical
Molecular Formula: C25H19NO5
Molecular Weight: 413.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2c(-c3ccc(C#N)cc3)oc(=O)c3cc(OC)c(OC)cc23)cc1
Standard InChI: InChI=1S/C25H19NO5/c1-28-18-10-8-16(9-11-18)23-19-12-21(29-2)22(30-3)13-20(19)25(27)31-24(23)17-6-4-15(14-26)5-7-17/h4-13H,1-3H3
Standard InChI Key: MYUQJRYXBZZKFU-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 413.43 | Molecular Weight (Monoisotopic): 413.1263 | AlogP: 5.02 | #Rotatable Bonds: 5 |
| Polar Surface Area: 81.69 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.17 | CX LogD: 4.17 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.46 | Np Likeness Score: -0.06 |
References
| 1. PubChem BioAssay data set, |
