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Mezzettiaside 7
ID: ALA5269536
Chembl Id: CHEMBL5269536
Max Phase: Preclinical
Molecular Formula: C46H76O22
Molecular Weight: 981.09
Associated Items:
Names and Identifiers
Canonical SMILES: CCCCCCCCO[C@@H]1O[C@@H](C)[C@H](OC(=O)CCCCC)[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3OC(C)=O)[C@H]2OC(C)=O)[C@H]1O
Standard InChI: InChI=1S/C46H76O22/c1-11-13-15-16-17-19-21-56-43-34(55)38(35(23(4)58-43)65-30(51)20-18-14-12-2)66-45-42(64-29(10)50)40(37(25(6)59-45)62-27(8)48)68-46-41(63-28(9)49)39(36(24(5)60-46)61-26(7)47)67-44-33(54)32(53)31(52)22(3)57-44/h22-25,31-46,52-55H,11-21H2,1-10H3/t22-,23-,24-,25-,31-,32+,33+,34+,35-,36-,37-,38-,39+,40+,41+,42+,43+,44-,45-,46-/m0/s1
Standard InChI Key: KCTRCWGYKZBLHB-OLWDVDKCSA-N
Alternative Forms
Associated Targets(Human)
KB (17409 Activities)
A549 (127892 Activities)
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Col2 (437 Activities)
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K562 (73714 Activities)
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MDA-MB-231 (73002 Activities)
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
| Molecular Weight: 981.09 | Molecular Weight (Monoisotopic): 980.4828 | AlogP: 2.16 | #Rotatable Bonds: 23 |
| Polar Surface Area: 286.26 | Molecular Species: NEUTRAL | HBA: 22 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 22 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.98 | CX Basic pKa: | CX LogP: 3.93 | CX LogD: 3.93 |
| Aromatic Rings: 0 | Heavy Atoms: 68 | QED Weighted: 0.06 | Np Likeness Score: 1.00 |
References
| 1. Govindarajan M.. (2018) Amphiphilic glycoconjugates as potential anti-cancer chemotherapeutics., 143 [PMID:29126728] [10.1016/j.ejmech.2017.10.015] |
Source
Source(1):