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ID: ALA2012319
Max Phase: Preclinical
Molecular Formula: C52H62O10S2
Molecular Weight: 911.19
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(=O)(=O)c4ccc(C)cc4)c(OS(=O)(=O)c4ccc(C)cc4)c3)=C(O)[C@]1(CC=C(C)C)C2=O
Standard InChI: InChI=1S/C52H62O10S2/c1-33(2)13-12-28-50(11)40(20-14-34(3)4)32-51(29-26-35(5)6)47(54)45(48(55)52(50,49(51)56)30-27-36(7)8)46(53)39-19-25-43(61-63(57,58)41-21-15-37(9)16-22-41)44(31-39)62-64(59,60)42-23-17-38(10)18-24-42/h13-19,21-27,31,40,55H,12,20,28-30,32H2,1-11H3/t40-,50+,51-,52+/m0/s1
Standard InChI Key: BZSSQRGJQFCIAS-CPRNLPAASA-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: 911.19 | Molecular Weight (Monoisotopic): 910.3784 | AlogP: 11.80 | #Rotatable Bonds: 17 |
| 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: 2.79 | CX Basic pKa: | CX LogP: 13.31 | CX LogD: 9.81 |
| Aromatic Rings: 3 | Heavy Atoms: 64 | QED Weighted: 0.05 | Np Likeness Score: 1.19 |
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):