| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2207534
Max Phase: Preclinical
Molecular Formula: C49H84N2O11
Molecular Weight: 877.21
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)NCCCN2CCOCC2)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/C49H84N2O11/c1-11-36(45(55)50-23-14-24-51-25-27-57-28-26-51)38-16-15-30(4)43(59-38)34(8)41(53)33(7)42(54)37(12-2)44-31(5)29-32(6)48(60-44)20-17-39(52)49(62-48)22-21-46(10,61-49)40-18-19-47(56,13-3)35(9)58-40/h17,20,30-41,43-44,52-53,56H,11-16,18-19,21-29H2,1-10H3,(H,50,55)/t30-,31-,32+,33-,34-,35-,36+,37-,38+,39+,40+,41+,43+,44-,46-,47+,48-,49-/m0/s1
Standard InChI Key: ZQSLMUSOVPHUIB-FOECZUPHSA-N
Associated Targets(Human)
LoVo 4724 Activities
HL-60 67320 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
BALB/3T3 534 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Properties
| Molecular Weight: 877.21 | Molecular Weight (Monoisotopic): 876.6075 | AlogP: 5.94 | #Rotatable Bonds: 16 |
| Polar Surface Area: 165.48 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 4 |
| #RO5 Violations: 3 | HBA (Lipinski): 13 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.79 | CX Basic pKa: 7.00 | CX LogP: 6.79 | CX LogD: 6.64 |
| Aromatic Rings: 0 | Heavy Atoms: 62 | QED Weighted: 0.11 | Np Likeness Score: 1.41 |
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] |
Source
Source(1):