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ID: ALA2207532
Max Phase: Preclinical
Molecular Formula: C48H73N3O11
Molecular Weight: 868.12
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)On2nnc3ccccc32)CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@@H](O)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C
Standard InChI: InChI=1S/C48H73N3O11/c1-11-33(44(55)60-51-36-17-15-14-16-35(36)49-50-51)37-19-18-27(4)42(58-37)31(8)40(53)30(7)41(54)34(12-2)43-28(5)26-29(6)47(59-43)23-20-38(52)48(62-47)25-24-45(10,61-48)39-21-22-46(56,13-3)32(9)57-39/h14-17,20,23,27-34,37-40,42-43,52-53,56H,11-13,18-19,21-22,24-26H2,1-10H3/t27-,28-,29+,30-,31-,32-,33+,34-,37+,38+,39+,40+,42+,43-,45-,46+,47-,48-/m0/s1
Standard InChI Key: UUVFVMHUFYIKOU-OWPDYIMASA-N
Associated Targets(Human)
LoVo 4724 Activities
HL-60 67320 Activities
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Associated Targets(non-human)
BALB/3T3 534 Activities
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Staphylococcus aureus 210822 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 868.12 | Molecular Weight (Monoisotopic): 867.5245 | AlogP: 6.50 | #Rotatable Bonds: 13 |
| Polar Surface Area: 180.92 | Molecular Species: NEUTRAL | HBA: 14 | HBD: 3 |
| #RO5 Violations: 3 | HBA (Lipinski): 14 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.79 | CX Basic pKa: | CX LogP: 8.51 | CX LogD: 8.51 |
| Aromatic Rings: 2 | Heavy Atoms: 62 | QED Weighted: 0.15 | Np Likeness Score: 1.49 |
References
| 1. Huczyński A, Janczak J, Antoszczak M, Wietrzyk J, Maj E, Brzezinski B.. (2012) Antiproliferative activity of salinomycin and its derivatives., 22 (23): [PMID:23079523] [10.1016/j.bmcl.2012.09.068] |
| 2. Antoszczak M, Huczyński A.. (2019) Salinomycin and its derivatives - A new class of multiple-targeted "magic bullets"., 176 [PMID:31103901] [10.1016/j.ejmech.2019.05.031] |
Source
Source(1):