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ID: ALA2012318
Max Phase: Preclinical
Molecular Formula: C52H56Cl2O8
Molecular Weight: 879.92
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(OC(=O)c4ccc(Cl)cc4)c(OC(=O)c4ccc(Cl)cc4)c3)=C(O)[C@]1(CC=C(C)C)C2=O
Standard InChI: InChI=1S/C52H56Cl2O8/c1-31(2)11-10-26-50(9)38(18-12-32(3)4)30-51(27-24-33(5)6)45(56)43(46(57)52(50,49(51)60)28-25-34(7)8)44(55)37-17-23-41(61-47(58)35-13-19-39(53)20-14-35)42(29-37)62-48(59)36-15-21-40(54)22-16-36/h11-17,19-25,29,38,57H,10,18,26-28,30H2,1-9H3/t38-,50+,51-,52+/m0/s1
Standard InChI Key: DQQFTTFDHHQUSF-QDONKXSKSA-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
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Properties
| Molecular Weight: 879.92 | Molecular Weight (Monoisotopic): 878.3352 | AlogP: 13.39 | #Rotatable Bonds: 15 |
| Polar Surface Area: 124.04 | Molecular Species: ACID | HBA: 8 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.06 | CX Basic pKa: | CX LogP: 14.38 | CX LogD: 10.91 |
| Aromatic Rings: 3 | Heavy Atoms: 62 | QED Weighted: 0.04 | Np Likeness Score: 1.32 |
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):