ID: ALA5291100
Chembl Id: CHEMBL5291100
Max Phase: Preclinical
Molecular Formula: C19H18Cl2O7
Molecular Weight: 429.25
Associated Items:
Canonical SMILES: COc1ccc(C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC(=O)C(Cl)Cl
Standard InChI: InChI=1S/C19H18Cl2O7/c1-24-12-6-5-10(7-13(12)28-19(23)18(20)21)16(22)11-8-14(25-2)17(27-4)15(9-11)26-3/h5-9,18H,1-4H3
Standard InChI Key: XQBMBDPFTGWKLX-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: 429.25 | Molecular Weight (Monoisotopic): 428.0430 | AlogP: 3.66 | #Rotatable Bonds: 8 |
| Polar Surface Area: 80.29 | Molecular Species: NEUTRAL | HBA: 7 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.69 | CX LogD: 3.69 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.27 | Np Likeness Score: 0.09 |
| 1. Soltan OM, Shoman ME, Abdel-Aziz SA, Narumi A, Konno H, Abdel-Aziz M.. (2021) Molecular hybrids: A five-year survey on structures of multiple targeted hybrids of protein kinase inhibitors for cancer therapy., 225 [PMID:34450497] [10.1016/j.ejmech.2021.113768] |
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