ID: ALA3220718
Chembl Id: CHEMBL3220718
PubChem CID: 90667288
Max Phase: Preclinical
Molecular Formula: C31H44F6O4
Molecular Weight: 594.68
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: [2H]C([2H])([2H])C(O)(CCC[C@H](CC#CC(O)(C(F)(F)F)C(F)(F)F)[C@H]1CC[C@H]2/C(=C/C=C3C[C@H](O)C[C@@H](O)C3)CCC[C@]12C)C([2H])([2H])[2H]
Standard InChI: InChI=1S/C31H44F6O4/c1-27(2,40)14-4-7-21(9-6-16-29(41,30(32,33)34)31(35,36)37)25-12-13-26-22(8-5-15-28(25,26)3)11-10-20-17-23(38)19-24(39)18-20/h10-11,21,23-26,38-41H,4-5,7-9,12-15,17-19H2,1-3H3/b22-11+/t21-,23+,24+,25-,26+,28-/m1/s1/i1D3,2D3
Standard InChI Key: RAYDHJNMFBHXHA-CWXQMXBBSA-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: 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 594.68 | Molecular Weight (Monoisotopic): 594.3144 | AlogP: 6.77 | #Rotatable Bonds: 7 |
| Polar Surface Area: 80.92 | Molecular Species: ACID | HBA: 4 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 6.43 | CX Basic pKa: ┄ | CX LogP: 5.79 | CX LogD: 4.78 |
| Aromatic Rings: ┄ | Heavy Atoms: 41 | QED Weighted: 0.19 | Np Likeness Score: 1.48 |
| 1. Huet T, Maehr H, Lee HJ, Uskokovic MR, Suh N, Moras D, Rochel N.. (2011) Structure-function study of gemini derivatives with two different side chains at C-20, Gemini-0072 and Gemini-0097., 2 (5): [PMID:22180837] [10.1039/c1md00059d] |
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