ID: ALA5266116
Chembl Id: CHEMBL5266116
Max Phase: Preclinical
Molecular Formula: C19H14NO7P
Molecular Weight: 399.30
Associated Items:
Canonical SMILES: O=c1ccc2nc3ccc(OCc4ccc(OP(=O)(O)O)cc4)cc3oc-2c1
Standard InChI: InChI=1S/C19H14NO7P/c21-13-3-7-16-18(9-13)26-19-10-15(6-8-17(19)20-16)25-11-12-1-4-14(5-2-12)27-28(22,23)24/h1-10H,11H2,(H2,22,23,24)
Standard InChI Key: MMADFMVJKIWAKA-UHFFFAOYSA-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: 399.30 | Molecular Weight (Monoisotopic): 399.0508 | AlogP: 3.34 | #Rotatable Bonds: 5 |
| Polar Surface Area: 119.09 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.79 | CX Basic pKa: ┄ | CX LogP: 2.69 | CX LogD: -0.42 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.39 | Np Likeness Score: -0.16 |
| 1. Abe A, Kamiya M.. (2021) A versatile toolbox for investigating biological processes based on quinone methide chemistry: From self-immolative linkers to self-immobilizing agents., 44 [PMID:34216983] [10.1016/j.bmc.2021.116281] |
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