ID: ALA2766016
Chembl Id: CHEMBL2766016
PubChem CID: 73355772
Max Phase: Preclinical
Molecular Formula: C52H87NaO6
Molecular Weight: 809.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@@H]1[C@@]3(C)CC[C@@H](O)C[C@H]3C[C@@H](O)[C@@]21C.[Na+]
Standard InChI: InChI=1S/C27H46O.C25H42O5.Na/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5;1-14(5-8-22(29)30)17-6-7-18-24(17,3)21(28)13-19-23(2)10-9-16(26)11-15(23)12-20(27)25(18,19)4;/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3;14-21,26-28H,5-13H2,1-4H3,(H,29,30);/q;;+1/p-1/t19-,21+,22+,23-,24+,25+,26+,27-;14-,15+,16-,17-,18-,19-,20-,21+,23+,24-,25+;/m11./s1
Standard InChI Key: VOJZLFXSUOTXSA-DBLRTYNNSA-M
| 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: 809.27 | Molecular Weight (Monoisotopic): 808.6581 | AlogP: | #Rotatable Bonds: |
| Polar Surface Area: | Molecular Species: | HBA: | HBD: |
| #RO5 Violations: | HBA (Lipinski): | HBD (Lipinski): | #RO5 Violations (Lipinski): |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: | CX LogD: |
| Aromatic Rings: | Heavy Atoms: | QED Weighted: | Np Likeness Score: |
| 1. Open TG-GATES, [10.6019/CHEMBL3885861] |
Source(1):
