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ID: ALA227238
Max Phase: Preclinical
Molecular Formula: C18H23FN4O2
Molecular Weight: 346.41
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): PD-0326448
Synonyms from Alternative Forms(1):
Canonical SMILES: Cc1c(N2CC[C@@H]([C@H](C)N)C2)c(F)cc2c(=O)[nH]c(=O)n(C3CC3)c12
Standard InChI: InChI=1S/C18H23FN4O2/c1-9-15-13(17(24)21-18(25)23(15)12-3-4-12)7-14(19)16(9)22-6-5-11(8-22)10(2)20/h7,10-12H,3-6,8,20H2,1-2H3,(H,21,24,25)/t10-,11+/m0/s1
Standard InChI Key: JXFCPNHGRLWSST-WDEREUQCSA-N
Associated Targets(non-human)
Staphylococcus aureus 210822 Activities
Staphylococcus haemolyticus 1695 Activities
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Staphylococcus saprophyticus 562 Activities
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Staphylococcus warneri 476 Activities
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Streptococcus pyogenes 16140 Activities
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Streptococcus agalactiae 1777 Activities
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Streptococcus equinus 217 Activities
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Streptococcus sanguinis 314 Activities
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Streptococcus pneumoniae 31063 Activities
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Enterococcus faecalis 29875 Activities
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Enterococcus faecium 13803 Activities
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Enterococcus casseliflavus 94 Activities
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Enterococcus gallinarum 172 Activities
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Listeria monocytogenes 2626 Activities
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Corynebacterium jeikeium 106 Activities
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Corynebacterium sp. 83 Activities
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Haemophilus influenzae 8812 Activities
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Legionella pneumophila 143 Activities
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Moraxella catarrhalis 3334 Activities
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Neisseria gonorrhoeae 1461 Activities
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Citrobacter koseri 193 Activities
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Citrobacter freundii 1864 Activities
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Klebsiella aerogenes 4963 Activities
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Enterobacter cloacae 7976 Activities
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Escherichia coli 133304 Activities
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Klebsiella oxytoca 929 Activities
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Klebsiella pneumoniae 43867 Activities
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Morganella morganii 1291 Activities
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Proteus mirabilis 3894 Activities
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Proteus vulgaris 5823 Activities
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Salmonella enterica 1497 Activities
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Salmonella typhimurium 15756 Activities
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Salmonella typhi 4293 Activities
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Shigella dysenteriae 933 Activities
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Shigella flexneri 1836 Activities
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Shigella sonnei 625 Activities
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Serratia marcescens 3237 Activities
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Acinetobacter sp. 243 Activities
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Burkholderia cepacia 649 Activities
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Pseudomonas aeruginosa 123386 Activities
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Stenotrophomonas maltophilia 1743 Activities
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Bacteroides fragilis 1445 Activities
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Bacteroides ovatus 282 Activities
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Bacteroides thetaiotaomicron 562 Activities
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Clostridioides difficile 2968 Activities
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Clostridium perfringens 1165 Activities
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Fusobacterium nucleatum 386 Activities
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Fusobacterium necrophorum 183 Activities
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Fusobacterium sp. 55 Activities
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Peptostreptococcus anaerobius 347 Activities
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Peptoniphilus asaccharolyticus 368 Activities
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Finegoldia magna 323 Activities
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Anaerococcus prevotii 218 Activities
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Prevotella bivia 313 Activities
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Prevotella buccae 219 Activities
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Prevotella corporis 100 Activities
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Prevotella melaninogenica 262 Activities
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Hoylesella oralis 105 Activities
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Cutibacterium acnes 887 Activities
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Neisseria meningitidis 411 Activities
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Streptococcus salivarius 87 Activities
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Streptococcus mitis 390 Activities
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Streptococcus viridans 303 Activities
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Staphylococcus epidermidis 22802 Activities
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Actinomyces sp. 9 Activities
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Salmonella enteritidis 727 Activities
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Parabacteroides distasonis 282 Activities
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Staphylococcus 1598 Activities
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Streptococcus 3973 Activities
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Enterococcus 1748 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: 346.41 | Molecular Weight (Monoisotopic): 346.1805 | AlogP: 1.65 | #Rotatable Bonds: 3 |
| Polar Surface Area: 84.12 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.49 | CX Basic pKa: 10.20 | CX LogP: 0.69 | CX LogD: -0.98 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.88 | Np Likeness Score: -0.79 |
References
| 1. Huband MD, Cohen MA, Zurack M, Hanna DL, Skerlos LA, Sulavik MC, Gibson GW, Gage JW, Ellsworth E, Stier MA, Gracheck SJ.. (2007) In vitro and in vivo activities of PD 0305970 and PD 0326448, new bacterial gyrase/topoisomerase inhibitors with potent antibacterial activities versus multidrug-resistant gram-positive and fastidious organism groups., 51 (4): [PMID:17261623] [10.1128/aac.01321-06] |
| 2. Van Horn KS, Burda WN, Fleeman R, Shaw LN, Manetsch R.. (2014) Antibacterial activity of a series of N2,N4-disubstituted quinazoline-2,4-diamines., 57 (7): [PMID:24625106] [10.1021/jm500039e] |
Source
Source(1):