ID: ALA5267143
Max Phase: Preclinical
Molecular Formula: C63H98O29
Molecular Weight: 1319.45
Associated Items:
Canonical SMILES: C[C@@H]1O[C@H]2O[C@H]3[C@@H](OC[C@H](O)[C@@H]3O)OC(=O)[C@@H]3CC(C)(C)C[C@H]4C5=CC[C@@H]6[C@@]7(C)C[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@H](OC(=O)C[C@](C)(O)CC(=O)O[C@@H]1[C@@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[C@H]2O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]5(C)CCC34
Standard InChI: InChI=1S/C63H98O29/c1-25-47-48(88-53-44(76)39(71)31(67)21-81-53)46(78)55(84-25)90-49-40(72)32(68)22-82-56(49)92-52(79)28-16-58(2,3)15-27-26(28)11-13-62(7)29(27)9-10-36-60(5)17-30(66)51(61(6,24-65)35(60)12-14-63(36,62)8)91-57-50(43(75)41(73)33(20-64)86-57)89-54-45(77)42(74)34(23-83-54)85-37(69)18-59(4,80)19-38(70)87-47/h9,25-28,30-36,39-51,53-57,64-68,71-78,80H,10-24H2,1-8H3/t25-,26?,27+,28+,30-,31+,32-,33+,34-,35+,36+,39-,40-,41+,42-,43-,44+,45+,46+,47-,48-,49+,50+,51-,53-,54-,55-,56-,57-,59-,60-,61-,62+,63+/m0/s1
Standard InChI Key: UCUIPKGUALIHKO-HKUKZZIGSA-N
Molfile:
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M END| 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: 1319.45 | Molecular Weight (Monoisotopic): 1318.6194 | 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. Phull MS, Jadav SS, Gundla R, Mainkar PS.. (2021) A perspective on medicinal chemistry approaches towards adenomatous polyposis coli and Wnt signal based colorectal cancer inhibitors., 212 [PMID:33445154] [10.1016/j.ejmech.2020.113149] |
Source(1):