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ID: ALA388019
Max Phase: Preclinical
Molecular Formula: C18H29N5O7S2
Molecular Weight: 491.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNS(=O)(=O)NC/C(=N\OC)[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CN1
Standard InChI: InChI=1S/C18H29N5O7S2/c1-8-14-13(9(2)24)17(25)23(14)15(18(26)27)16(8)31-10-5-11(20-6-10)12(22-30-4)7-21-32(28,29)19-3/h8-11,13-14,19-21,24H,5-7H2,1-4H3,(H,26,27)/b22-12+/t8-,9-,10+,11+,13-,14-/m1/s1
Standard InChI Key: KXUDAUFRWDYOHI-IJZKTRLRSA-N
Associated Targets(non-human)
Streptococcus pyogenes 16140 Activities
Staphylococcus aureus 210822 Activities
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Escherichia coli 133304 Activities
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Pseudomonas aeruginosa 123386 Activities
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Salmonella typhimurium 15756 Activities
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Klebsiella aerogenes 4963 Activities
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Enterobacter cloacae 7976 Activities
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Micrococcus luteus 7463 Activities
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Enterococcus faecium 13803 Activities
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Streptococcus agalactiae 1777 Activities
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Enterococcus durans 113 Activities
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Bacillus subtilis 32866 Activities
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Priestia megaterium 1154 Activities
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Burkholderia cepacia 649 Activities
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Salmonella paratyphi 588 Activities
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Salmonella typhi 4293 Activities
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Salmonella 646 Activities
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Klebsiella pneumoniae 43867 Activities
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Serratia marcescens 3237 Activities
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Proteus mirabilis 3894 Activities
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Proteus vulgaris 5823 Activities
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Providencia rettgeri 925 Activities
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Pasteurella multocida 1166 Activities
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Corynebacterium diphtheriae 64 Activities
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Trueperella pyogenes 62 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: 491.59 | Molecular Weight (Monoisotopic): 491.1508 | AlogP: -1.34 | #Rotatable Bonds: 10 |
| Polar Surface Area: 169.66 | Molecular Species: ZWITTERION | HBA: 9 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 12 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.65 | CX Basic pKa: 8.94 | CX LogP: -5.12 | CX LogD: -5.13 |
| Aromatic Rings: 0 | Heavy Atoms: 32 | QED Weighted: 0.14 | Np Likeness Score: 0.34 |
References
| 1. Jeon H, Jo NH, Yoo KH, Choi JH, Cho H, Cho JH, Oh CH.. (2007) Synthesis and antibacterial evaluation of 1beta-methyl-2-[5-(1-methoxyimino-2-substituted sulfonamide ethyl)pyrrolidin-3-ylthio]carbapenems and their related compounds., 42 (3): [PMID:17156896] [10.1016/j.ejmech.2006.10.006] |
Source
Source(1):