| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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HALISULFATE 9
ID: ALA560361
Max Phase: Preclinical
Molecular Formula: C25H40O6S
Molecular Weight: 468.66
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Halisulfate 9
Synonyms from Alternative Forms(1):
Canonical SMILES: C[C@H]1CC[C@H]2C(=CCCC2(C)C)[C@@]1(C)CCC(CCCC1=CC(=O)OC1)COS(=O)(=O)O
Standard InChI: InChI=1S/C25H40O6S/c1-18-10-11-21-22(9-6-13-24(21,2)3)25(18,4)14-12-19(17-31-32(27,28)29)7-5-8-20-15-23(26)30-16-20/h9,15,18-19,21H,5-8,10-14,16-17H2,1-4H3,(H,27,28,29)/t18-,19?,21-,25-/m0/s1
Standard InChI Key: NFFYCHHMRWODEA-KYQCUNBSSA-N
Associated Targets(Human)
MCF7 126967 Activities
LNCaP 8286 Activities
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Lu1 576 Activities
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Associated Targets(non-human)
Streptomyces 126 Activities
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Molecule Features
| Natural Product: Yes | 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 |
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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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Properties
| Molecular Weight: 468.66 | Molecular Weight (Monoisotopic): 468.2546 | AlogP: 5.65 | #Rotatable Bonds: 10 |
| Polar Surface Area: 89.90 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: -1.27 | CX Basic pKa: | CX LogP: 5.80 | CX LogD: 3.16 |
| Aromatic Rings: 0 | Heavy Atoms: 32 | QED Weighted: 0.25 | Np Likeness Score: 3.19 |
References
| 1. Yao G, Kondratyuk TP, Tan GT, Pezzuto JM, Chang LC.. (2009) Bioactive sulfated sesterterpene alkaloids and sesterterpene sulfates from the marine sponge Fasciospongia sp., 72 (2): [PMID:19178162] [10.1021/np8005343] |
Source
Source(1):