ID: ALA1725449
Chembl Id: CHEMBL1725449
PubChem CID: 25067469
Max Phase: Preclinical
Molecular Formula: C24H19NO6
Molecular Weight: 417.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccccc1COC(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12
Standard InChI: InChI=1S/C24H19NO6/c1-28-21-10-5-2-7-16(21)14-30-23(26)15-31-24(27)18-13-20(22-11-6-12-29-22)25-19-9-4-3-8-17(18)19/h2-13H,14-15H2,1H3
Standard InChI Key: ALWIFUQPQUJBPG-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: 417.42 | Molecular Weight (Monoisotopic): 417.1212 | AlogP: 4.40 | #Rotatable Bonds: 7 |
| Polar Surface Area: 87.86 | Molecular Species: NEUTRAL | HBA: 7 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.33 | CX LogP: 4.42 | CX LogD: 4.42 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.41 | Np Likeness Score: -1.06 |
| 1. PubChem BioAssay data set, |
Source(1):
