ID: ALA1736986
Chembl Id: CHEMBL1736986
PubChem CID: 16252819
Max Phase: Preclinical
Molecular Formula: C24H19FN2O4
Molecular Weight: 418.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(NC(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12)c1ccc(F)cc1
Standard InChI: InChI=1S/C24H19FN2O4/c1-15(16-8-10-17(25)11-9-16)26-23(28)14-31-24(29)19-13-21(22-7-4-12-30-22)27-20-6-3-2-5-18(19)20/h2-13,15H,14H2,1H3,(H,26,28)
Standard InChI Key: VOQSNSUTTQQIFN-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 418.42 | Molecular Weight (Monoisotopic): 418.1329 | AlogP: 4.67 | #Rotatable Bonds: 6 |
| Polar Surface Area: 81.43 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.87 | CX Basic pKa: 0.34 | CX LogP: 4.41 | CX LogD: 4.41 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.46 | Np Likeness Score: -1.75 |
| 1. PubChem BioAssay data set, |
Source(1):
