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HALISULFATE 7
ID: ALA563149
Max Phase: Preclinical
Molecular Formula: C25H40O5S
Molecular Weight: 452.66
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Halisulfate 7
Synonyms from Alternative Forms(1):
Canonical SMILES: C[C@H]1CC[C@H]2C(=CCCC2(C)C)[C@@]1(C)CCC(CCCc1ccoc1)COS(=O)(=O)O
Standard InChI: InChI=1S/C25H40O5S/c1-19-10-11-22-23(9-6-14-24(22,2)3)25(19,4)15-12-20(18-30-31(26,27)28)7-5-8-21-13-16-29-17-21/h9,13,16-17,19-20,22H,5-8,10-12,14-15,18H2,1-4H3,(H,26,27,28)/t19-,20?,22-,25-/m0/s1
Standard InChI Key: OYRXLPLXKXDHJP-NOIKYAEYSA-N
Associated Targets(Human)
HeLa 62764 Activities
MCF7 126967 Activities
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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: 452.66 | Molecular Weight (Monoisotopic): 452.2596 | AlogP: 6.62 | #Rotatable Bonds: 10 |
| Polar Surface Area: 76.74 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: -1.50 | CX Basic pKa: | CX LogP: 5.17 | CX LogD: 4.27 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.32 | Np Likeness Score: 2.77 |
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):