ID: ALA5184218
Chembl Id: CHEMBL5184218
PubChem CID: 168278515
Max Phase: Preclinical
Molecular Formula: C36H41O15P3
Molecular Weight: 806.63
Associated Items:
Canonical SMILES: CCCOc1c2cccc1Cc1cc(C(O)(P(=O)(O)O)P(=O)(O)O)cc(c1O)Cc1cccc(c1OCCC)Cc1cc(C(=O)P(=O)(O)O)cc(c1O)C2
Standard InChI: InChI=1S/C36H41O15P3/c1-3-11-50-33-21-7-5-9-23(33)15-27-19-30(36(40,53(44,45)46)54(47,48)49)20-28(32(27)38)16-24-10-6-8-22(34(24)51-12-4-2)14-26-18-29(35(39)52(41,42)43)17-25(13-21)31(26)37/h5-10,17-20,37-38,40H,3-4,11-16H2,1-2H3,(H2,41,42,43)(H2,44,45,46)(H2,47,48,49)
Standard InChI Key: LZMOYLKSFNWJNY-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: | 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: 806.63 | Molecular Weight (Monoisotopic): 806.1658 | AlogP: 5.13 | #Rotatable Bonds: 11 |
| Polar Surface Area: 268.81 | Molecular Species: ACID | HBA: 9 | HBD: 9 |
| #RO5 Violations: 3 | HBA (Lipinski): 15 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 4 |
| CX Acidic pKa: 0.47 | CX Basic pKa: ┄ | CX LogP: 4.79 | CX LogD: -3.90 |
| Aromatic Rings: 4 | Heavy Atoms: 54 | QED Weighted: 0.08 | Np Likeness Score: 0.13 |
| 1. Kobzar O, Shulha Y, Buldenko V, Cherenok S, Silenko O, Kalchenko V, Vovk A.. (2022) Inhibition of glutathione S-transferases by photoactive calix[4]arene α-ketophosphonic acids., 77 [PMID:36216030] [10.1016/j.bmcl.2022.129019] |
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