| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA359781
Max Phase: Preclinical
Molecular Formula: C22H30O5
Molecular Weight: 374.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC/C(C)=C/C=C(\C)C(=O)c1c(O)cc(C(C)CCCC=O)oc1=O
Standard InChI: InChI=1S/C22H30O5/c1-5-6-9-15(2)11-12-17(4)21(25)20-18(24)14-19(27-22(20)26)16(3)10-7-8-13-23/h11-14,16,24H,5-10H2,1-4H3/b15-11+,17-12+
Standard InChI Key: CNYCFOXQYXUWBY-SSZXNVRRSA-N
Associated Targets(non-human)
rpoB DNA-directed RNA polymerase beta chain (70 Activities)
Escherichia coli (133304 Activities)
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Staphylococcus aureus (210822 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: 374.48 | Molecular Weight (Monoisotopic): 374.2093 | AlogP: 5.08 | #Rotatable Bonds: 11 |
| Polar Surface Area: 84.58 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.80 | CX Basic pKa: | CX LogP: 4.85 | CX LogD: 4.15 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.19 | Np Likeness Score: 1.53 |
References
| 1. Doundoulakis T, Xiang AX, Lira R, Agrios KA, Webber SE, Sisson W, Aust RM, Shah AM, Showalter RE, Appleman JR, Simonsen KB.. (2004) Myxopyronin B analogs as inhibitors of RNA polymerase, synthesis and biological evaluation., 14 (22): [PMID:15482944] [10.1016/j.bmcl.2004.08.045] |
Source
Source(1):