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ID: ALA298743
Max Phase: Preclinical
Molecular Formula: C29H30FKN4O9
Molecular Weight: 598.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)[C@H](C)[C@H]12.[K+]
Standard InChI: InChI=1S/C29H31FN4O9.K/c1-13-18(24(28(40)41)34-23(13)22(14(2)35)26(34)37)12-43-29(42)32-7-5-31(6-8-32)21-10-20-16(9-19(21)30)25(36)17(27(38)39)11-33(20)15-3-4-15;/h9-11,13-15,22-23,35H,3-8,12H2,1-2H3,(H,38,39)(H,40,41);/q;+1/p-1/t13-,14+,22+,23+;/m0./s1
Standard InChI Key: KQKDCBQCIJBMQV-HQEYNUMISA-M
Associated Targets(non-human)
Escherichia coli 133304 Activities
Citrobacter freundii 1864 Activities
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Klebsiella pneumoniae 43867 Activities
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Enterobacter cloacae 7976 Activities
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Serratia marcescens 3237 Activities
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Proteus vulgaris 5823 Activities
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Proteus mirabilis 3894 Activities
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Pseudomonas aeruginosa 123386 Activities
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Staphylococcus aureus 210822 Activities
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Streptococcus pneumoniae 31063 Activities
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Streptococcus pyogenes 16140 Activities
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Bacteroides fragilis 1445 Activities
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Bacteroides thetaiotaomicron 562 Activities
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Hathewaya histolytica 12 Activities
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Clostridium perfringens 1165 Activities
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Clostridioides difficile 2968 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: 598.58 | Molecular Weight (Monoisotopic): 598.2075 | AlogP: 1.63 | #Rotatable Bonds: 7 |
| Polar Surface Area: 169.92 | Molecular Species: ACID | HBA: 9 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.75 | CX Basic pKa: | CX LogP: 0.64 | CX LogD: -4.18 |
| Aromatic Rings: 2 | Heavy Atoms: 43 | QED Weighted: 0.40 | Np Likeness Score: -0.25 |
References
| 1. Corraz AJ, Dax SL, Dunlap NK, Georgopapadakou NH, Keith DD, Pruess DL, Rossman PL, Then R, Unowsky J, Wei CC.. (1992) Dual-action penems and carbapenems., 35 (10): [PMID:1588561] [10.1021/jm00088a019] |
Source
Source(1):