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ID: ALA2147101
Max Phase: Preclinical
Molecular Formula: C16H14N4O6
Molecular Weight: 358.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1COCCN1c1ccc(C2CC(c3ccc([N+](=O)[O-])o3)=NO2)cn1
Standard InChI: InChI=1S/C16H14N4O6/c21-15-9-24-6-5-19(15)14-3-1-10(8-17-14)13-7-11(18-26-13)12-2-4-16(25-12)20(22)23/h1-4,8,13H,5-7,9H2
Standard InChI Key: HFHXZVXNGMKLIG-UHFFFAOYSA-N
Associated Targets(Human)
Liver microsomes 16955 Activities
Caco-2 12174 Activities
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Plasma 7708 Activities
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Associated Targets(non-human)
Mycobacterium tuberculosis 203094 Activities
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Liver 8163 Activities
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Plasma 6361 Activities
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Staphylococcus aureus 210822 Activities
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Streptococcus pyogenes 16140 Activities
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Streptococcus pneumoniae 31063 Activities
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Enterococcus faecalis 29875 Activities
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Bacillus subtilis 32866 Activities
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Bacillus anthracis 2936 Activities
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Escherichia coli 133304 Activities
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Burkholderia cepacia 649 Activities
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Proteus mirabilis 3894 Activities
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Proteus vulgaris 5823 Activities
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Klebsiella pneumoniae 43867 Activities
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Acinetobacter baumannii 41033 Activities
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Stenotrophomonas maltophilia 1743 Activities
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Pseudomonas aeruginosa 123386 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: 358.31 | Molecular Weight (Monoisotopic): 358.0913 | AlogP: 1.81 | #Rotatable Bonds: 4 |
| Polar Surface Area: 120.30 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.03 | CX LogP: 0.86 | CX LogD: 0.86 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.60 | Np Likeness Score: -1.46 |
References
| 1. Rakesh, Bruhn D, Madhura DB, Maddox M, Lee RB, Trivedi A, Yang L, Scherman MS, Gilliland JC, Gruppo V, McNeil MR, Lenaerts AJ, Meibohm B, Lee RE.. (2012) Antitubercular nitrofuran isoxazolines with improved pharmacokinetic properties., 20 (20): [PMID:22995771] [10.1016/j.bmc.2012.08.023] |
Source
Source(1):