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ID: ALA4786331
Max Phase: Preclinical
Molecular Formula: C20H22ClFN4O2
Molecular Weight: 404.87
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1nc2c(=O)n(C3CC3)c3c(Cl)c(N4CC[C@@H]([C@H](C)N)C4)c(F)cc3c2o1
Standard InChI: InChI=1S/C20H22ClFN4O2/c1-9(23)11-5-6-25(8-11)18-14(22)7-13-17(15(18)21)26(12-3-4-12)20(27)16-19(13)28-10(2)24-16/h7,9,11-12H,3-6,8,23H2,1-2H3/t9-,11+/m0/s1
Standard InChI Key: LOCSNCVSEDLFDP-GXSJLCMTSA-N
Associated Targets(Human)
HepG2 196354 Activities
Cytochrome P450 1A2 26471 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 2C19 29246 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 3A4 53859 Activities
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HERG 29587 Activities
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Sodium channel protein type V alpha subunit 3462 Activities
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Voltage-gated L-type calcium channel alpha-1C subunit 766 Activities
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TK6 138 Activities
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Associated Targets(non-human)
Staphylococcus aureus 210822 Activities
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Streptococcus pneumoniae 31063 Activities
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Escherichia coli 133304 Activities
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Haemophilus influenzae 8812 Activities
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Enterococcus faecalis 29875 Activities
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Staphylococcus epidermidis 22802 Activities
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Enterococcus faecium 13803 Activities
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Streptococcus pyogenes 16140 Activities
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Neisseria gonorrhoeae 1461 Activities
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DNA gyrase 1168 Activities
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Topoisomerase IV 350 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
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Properties
| Molecular Weight: 404.87 | Molecular Weight (Monoisotopic): 404.1415 | AlogP: 3.75 | #Rotatable Bonds: 3 |
| Polar Surface Area: 77.29 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.07 | CX LogP: 1.98 | CX LogD: -0.53 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.72 | Np Likeness Score: -0.66 |
References
| 1. Kirk, R., Ratcliffe, A., Noonan, G., Uosis-Martin, M., Lyth, D., Bardell-Cox, O., Massam, J., Schofield, P., Lyons, A., Clare, D., Maclean, J., Smith, A., Savage, V., Mohmed, S., Charrier, C., Salisbury, A-M., Moyo, E., Ooi, N., Chalam-Judge, N., Cheung, J., Stokes, N. R., Best, S., Craighead, M., Armer, R., Huxley, A.. (2020) Rational design, synthesis and testing of novel tricyclic topoisomerase inhibitors for the treatment of bacterial infections part 2, 11 (12): [PMID:34095845] [10.1039/d0md00175a] |
Source
Source(1):