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ID: ALA4790643
Max Phase: Preclinical
Molecular Formula: C31H33NO6S
Molecular Weight: 547.67
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C1C[C@]23C=C(SCc4ccccc4)C(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@@H]2C[C@H]1CC3
Standard InChI: InChI=1S/C31H33NO6S/c1-18-15-31-13-10-20(18)14-24(31)30(2,28(36)23(16-31)39-17-19-6-4-3-5-7-19)12-11-25(34)32-26-22(33)9-8-21(27(26)35)29(37)38/h3-9,16,20,24,33,35H,1,10-15,17H2,2H3,(H,32,34)(H,37,38)/t20-,24+,30+,31-/m1/s1
Standard InChI Key: ZEDLFCYMHFMDCE-VFYZHTGASA-N
Associated Targets(non-human)
Enterococcus faecalis 29875 Activities
Staphylococcus aureus 210822 Activities
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Escherichia coli 133304 Activities
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3-oxoacyl-[acyl-carrier-protein] synthase 2 80 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 547.67 | Molecular Weight (Monoisotopic): 547.2029 | AlogP: 6.28 | #Rotatable Bonds: 8 |
| Polar Surface Area: 123.93 | Molecular Species: ACID | HBA: 6 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.96 | CX Basic pKa: | CX LogP: 6.35 | CX LogD: 2.87 |
| Aromatic Rings: 2 | Heavy Atoms: 39 | QED Weighted: 0.23 | Np Likeness Score: 1.24 |
References
| 1. Li Y,Weng X,Deng Y,Pan J,Zhu S,Wen Z,Yuan Y,Li S,Shen B,Duan Y,Huang Y. (2021) Semisynthesis and Biological Evaluation of Platencin Thioether Derivatives: Dual FabF and FabH Inhibitors against MRSA., 12 (3.0): [PMID:33738071] [10.1021/acsmedchemlett.0c00653] |
Source
Source(1):