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ID: ALA2012317
Max Phase: Preclinical
Molecular Formula: C40H54O10S2
Molecular Weight: 759.00
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@@]2(CC=C(C)C)C(=O)C(C(=O)c3ccc(OS(C)(=O)=O)c(OS(C)(=O)=O)c3)=C(O)[C@]1(CC=C(C)C)C2=O
Standard InChI: InChI=1S/C40H54O10S2/c1-25(2)13-12-20-38(9)30(16-14-26(3)4)24-39(21-18-27(5)6)35(42)33(36(43)40(38,37(39)44)22-19-28(7)8)34(41)29-15-17-31(49-51(10,45)46)32(23-29)50-52(11,47)48/h13-15,17-19,23,30,43H,12,16,20-22,24H2,1-11H3/t30-,38+,39-,40+/m0/s1
Standard InChI Key: BLGWNCLFHSDWIQ-RIRQGDDHSA-N
Associated Targets(Human)
PBMC 10003 Activities
Associated Targets(non-human)
Staphylococcus aureus 210822 Activities
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Staphylococcus epidermidis 22802 Activities
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Bacillus cereus 7522 Activities
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Pseudomonas aeruginosa 123386 Activities
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Salmonella typhimurium 15756 Activities
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Escherichia coli 133304 Activities
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Proteus mirabilis 3894 Activities
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Candida albicans 78123 Activities
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Pichia kudriavzevii 7448 Activities
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Candida parapsilosis 8521 Activities
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Nakaseomyces glabratus 9108 Activities
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Candida tropicalis 8381 Activities
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Cryptococcus neoformans 21258 Activities
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Trichophyton tonsurans 138 Activities
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Nannizzia gypsea 2039 Activities
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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 |
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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: 759.00 | Molecular Weight (Monoisotopic): 758.3158 | AlogP: 8.32 | #Rotatable Bonds: 15 |
| Polar Surface Area: 158.18 | Molecular Species: ACID | HBA: 10 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.93 | CX Basic pKa: | CX LogP: 8.05 | CX LogD: 4.57 |
| Aromatic Rings: 1 | Heavy Atoms: 52 | QED Weighted: 0.06 | Np Likeness Score: 1.61 |
References
| 1. Dias KS, Januário JP, D' Dego JL, Dias AL, dos Santos MH, Camps I, Coelho LF, Viegas C.. (2012) Semisynthesis and antimicrobial activity of novel guttiferone-A derivatives., 20 (8): [PMID:22401914] [10.1016/j.bmc.2012.02.023] |
Source
Source(1):