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ID: ALA4473847
Max Phase: Preclinical
Molecular Formula: C17H18FN5O2
Molecular Weight: 343.36
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ncnc(Cn2cnc3c(C(=O)NCCF)cccc32)c1C
Standard InChI: InChI=1S/C17H18FN5O2/c1-11-13(20-9-21-17(11)25-2)8-23-10-22-15-12(4-3-5-14(15)23)16(24)19-7-6-18/h3-5,9-10H,6-8H2,1-2H3,(H,19,24)
Standard InChI Key: OWJDUAYEZYLTDF-UHFFFAOYSA-N
Associated Targets(Human)
Cytochrome P450 1A2 26471 Activities
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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Associated Targets(non-human)
Mycobacterium tuberculosis 203094 Activities
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Mycolicibacterium smegmatis 8003 Activities
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Corynebacterium glutamicum 144 Activities
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Bacillus subtilis 32866 Activities
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Corynebacterium pseudodiphtheriticum 105 Activities
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Corynebacterium pseudotuberculosis 1 Activities
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Enterococcus faecalis 29875 Activities
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Escherichia coli 133304 Activities
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Listeria monocytogenes 2626 Activities
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Nocardia farcinica 74 Activities
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Proteus vulgaris 5823 Activities
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Pseudomonas aeruginosa 123386 Activities
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Pseudomonas putida 467 Activities
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Prescottella equi 132 Activities
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Staphylococcus aureus 210822 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: 343.36 | Molecular Weight (Monoisotopic): 343.1445 | AlogP: 1.89 | #Rotatable Bonds: 6 |
| Polar Surface Area: 81.93 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.21 | CX LogP: 1.59 | CX LogD: 1.59 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.74 | Np Likeness Score: -1.32 |
References
| 1. R MM, Shandil R, Panda M, Sadler C, Ambady A, Panduga V, Kumar N, Mahadevaswamy J, Sreenivasaiah M, Narayan A, Guptha S, Sharma S, Sambandamurthy VK, Ramachandran V, Mallya M, Cooper C, Mdluli K, Butler S, Tommasi R, Iyer PS, Narayanan S, Chatterji M, Shirude PS.. (2019) Scaffold Morphing To Identify Novel DprE1 Inhibitors with Antimycobacterial Activity., 10 (10): [PMID:31620237] [10.1021/acsmedchemlett.9b00343] |
| 2. Kumar G, Kapoor S.. (2023) Targeting mycobacterial membranes and membrane proteins: Progress and limitations., 81 [PMID:36804747] [10.1016/j.bmc.2023.117212] |
Source
Source(1):