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ID: ALA1087672
Max Phase: Preclinical
Molecular Formula: C15H22O3
Molecular Weight: 250.34
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 15-hydroxysclerosporin
Synonyms from Alternative Forms(1):
Canonical SMILES: CC(C)[C@H]1CC=C(C(=O)O)[C@@H]2CCC(CO)=C[C@H]12
Standard InChI: InChI=1S/C15H22O3/c1-9(2)11-5-6-13(15(17)18)12-4-3-10(8-16)7-14(11)12/h6-7,9,11-12,14,16H,3-5,8H2,1-2H3,(H,17,18)/t11-,12+,14-/m1/s1
Standard InChI Key: YHQBOWLIXXWZPY-MBNYWOFBSA-N
Associated Targets(Human)
Leukocyte elastase 8173 Activities
NCI-H460 60772 Activities
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MCF7 126967 Activities
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SF-268 49410 Activities
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Dual-specificity tyrosine-phosphorylation regulated kinase 1A 6484 Activities
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Cyclin-dependent kinase 5 3021 Activities
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Associated Targets(non-human)
Human immunodeficiency virus 1 70413 Activities
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Human immunodeficiency virus 2 5592 Activities
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Human gammaherpesvirus 4 1538 Activities
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Plasmodium berghei 192651 Activities
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SARS-CoV 424 Activities
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Influenza A virus 11224 Activities
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Influenza B virus 2113 Activities
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Escherichia coli 133304 Activities
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Priestia megaterium 1154 Activities
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Mycotypha microspora 91 Activities
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Aspergillus ruber 23 Activities
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Microbotryum violaceum 192 Activities
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[Chlorella] fusca 158 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
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Mechanisms of Action
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Properties
| Molecular Weight: 250.34 | Molecular Weight (Monoisotopic): 250.1569 | AlogP: 2.62 | #Rotatable Bonds: 3 |
| Polar Surface Area: 57.53 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.65 | CX Basic pKa: | CX LogP: 2.36 | CX LogD: -0.32 |
| Aromatic Rings: 0 | Heavy Atoms: 18 | QED Weighted: 0.76 | Np Likeness Score: 2.86 |
References
| 1. Almeida C, Eguereva E, Kehraus S, Siering C, König GM.. (2010) Hydroxylated sclerosporin derivatives from the marine-derived fungus Cadophora malorum., 73 (3): [PMID:20052971] [10.1021/np900608d] |
Source
Source(1):