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ID: ALA552301
Max Phase: Preclinical
Molecular Formula: C25H40O7S
Molecular Weight: 484.66
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 25-Hydroxyhalisulfate 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)OC1O)COS(=O)(=O)O
Standard InChI: InChI=1S/C25H40O7S/c1-17-10-11-20-21(9-6-13-24(20,2)3)25(17,4)14-12-18(16-31-33(28,29)30)7-5-8-19-15-22(26)32-23(19)27/h9,15,17-18,20,23,27H,5-8,10-14,16H2,1-4H3,(H,28,29,30)/t17-,18?,20-,23?,25-/m0/s1
Standard InChI Key: UTGHYWBAVNHHJG-TYMBNJMISA-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: 484.66 | Molecular Weight (Monoisotopic): 484.2495 | AlogP: 4.97 | #Rotatable Bonds: 10 |
| Polar Surface Area: 110.13 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: -1.36 | CX Basic pKa: | CX LogP: 5.44 | CX LogD: 2.70 |
| Aromatic Rings: 0 | Heavy Atoms: 33 | QED Weighted: 0.26 | Np Likeness Score: 3.31 |
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):