Synonyms(1): Isovalerylpyrrothine Synonyms from Alternative Forms(1):
Canonical SMILES: CCC(C)C(=O)Nc1c2sscc-2n(C)c1=O
Standard InChI: InChI=1S/C11H14N2O2S2/c1-4-6(2)10(14)12-8-9-7(5-16-17-9)13(3)11(8)15/h5-6H,4H2,1-3H3,(H,12,14)
Standard InChI Key: QVTRVXIOOPJFEZ-UHFFFAOYSA-N
Associated Targets(non-human)
Saccharomyces cerevisiae 19171 Activities
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Umbelopsis ramanniana 24 Activities
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Bacillus subtilis 32866 Activities
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Heyndrickxia coagulans 15 Activities
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Penicillium expansum 70 Activities
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Fusarium culmorum 260 Activities
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Fusarium equiseti 38 Activities
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Fusarium oxysporum 3998 Activities
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Candida albicans 78123 Activities
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Micrococcus luteus 7463 Activities
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Staphylococcus aureus 210822 Activities
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Fusarium graminearum 1554 Activities
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Listeria monocytogenes 2626 Activities
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Escherichia coli 133304 Activities
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Klebsiella pneumoniae 43867 Activities
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Salmonella enterica 1497 Activities
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Pseudomonas aeruginosa 123386 Activities
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Agrobacterium tumefaciens 620 Activities
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Fusarium verticillioides 912 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
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Properties
Molecular Weight: 270.38
Molecular Weight (Monoisotopic): 270.0497
AlogP: 2.60
#Rotatable Bonds: 3
Polar Surface Area: 51.10
Molecular Species: NEUTRAL
HBA: 5
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 4
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 12.44
CX Basic pKa:
CX LogP: 1.16
CX LogD: 1.16
Aromatic Rings: 0
Heavy Atoms: 17
QED Weighted: 0.87
Np Likeness Score: 0.48
References
1.Merrouche R, Bouras N, Coppel Y, Mathieu F, Monje MC, Sabaou N, Lebrihi A.. (2010) Dithiolopyrrolone antibiotic formation induced by adding valeric acid to the culture broth of Saccharothrix algeriensis., 73 (6):[PMID:20507156][10.1021/np900808u]
