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ID: ALA4634552
Max Phase: Preclinical
Molecular Formula: C19H22F2N4O
Molecular Weight: 360.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1c(N2CC3CC3(N)C2)c(F)cc2c(CN)c(F)c(=O)n(C3CC3)c12
Standard InChI: InChI=1S/C19H22F2N4O/c1-9-16-12(13(6-22)15(21)18(26)25(16)11-2-3-11)4-14(20)17(9)24-7-10-5-19(10,23)8-24/h4,10-11H,2-3,5-8,22-23H2,1H3
Standard InChI Key: LZLLPIGCIXMSRM-UHFFFAOYSA-N
Associated Targets(Human)
HERG 29587 Activities
HepG2 196354 Activities
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K562 73714 Activities
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MOLT-4 49676 Activities
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Associated Targets(non-human)
Escherichia coli 133304 Activities
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Klebsiella pneumoniae 43867 Activities
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Pseudomonas aeruginosa 123386 Activities
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DNA gyrase 2092 Activities
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NIH3T3 5395 Activities
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Citrobacter 156 Activities
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Enterobacter 462 Activities
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Klebsiella oxytoca 929 Activities
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Morganella morganii 1291 Activities
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Proteus mirabilis 3894 Activities
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Serratia marcescens 3237 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
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Mechanisms of Action
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Properties
| Molecular Weight: 360.41 | Molecular Weight (Monoisotopic): 360.1762 | AlogP: 1.92 | #Rotatable Bonds: 3 |
| Polar Surface Area: 77.28 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.82 | CX LogP: 0.88 | CX LogD: -3.12 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.88 | Np Likeness Score: -0.25 |
References
| 1. Skepper CK, Armstrong D, Balibar CJ, Bauer D, Bellamacina C, Benton BM, Bussiere D, De Pascale G, De Vicente J, Dean CR, Dhumale B, Fisher LM, Fuller J, Fulsunder M, Holder LM, Hu C, Kantariya B, Lapointe G, Leeds JA, Li X, Lu P, Lvov A, Ma S, Madhavan S, Malekar S, McKenney D, Mergo W, Metzger L, Moser HE, Mutnick D, Noeske J, Osborne C, Patel A, Patel D, Patel T, Prajapati K, Prosen KR, Reck F, Richie DL, Rico A, Sanderson MR, Satasia S, Sawyer WS, Selvarajah J, Shah N, Shanghavi K, Shu W, Thompson KV, Traebert M, Vala A, Vala L, Veselkov DA, Vo J, Wang M, Widya M, Williams SL, Xu Y, Yue Q, Zang R, Zhou B, Rivkin A.. (2020) Topoisomerase Inhibitors Addressing Fluoroquinolone Resistance in Gram-Negative Bacteria., 63 (14): [PMID:32634310] [10.1021/acs.jmedchem.0c00347] |
Source
Source(1):