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ID: ALA3608541
Max Phase: Preclinical
Molecular Formula: C9H10N4O2
Molecular Weight: 206.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1n(CCO)nnn1-c1ccccc1
Standard InChI: InChI=1S/C9H10N4O2/c14-7-6-12-9(15)13(11-10-12)8-4-2-1-3-5-8/h1-5,14H,6-7H2
Standard InChI Key: YKTAROLSQHWOEW-UHFFFAOYSA-N
Associated Targets(non-human)
Staphylococcus aureus (210822 Activities)
Streptococcus sp. (212 Activities)
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Bacillus subtilis (32866 Activities)
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Escherichia coli (133304 Activities)
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Klebsiella pneumoniae (43867 Activities)
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Proteus mirabilis (3894 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: 206.21 | Molecular Weight (Monoisotopic): 206.0804 | AlogP: -0.58 | #Rotatable Bonds: 3 |
| Polar Surface Area: 72.94 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.91 | CX LogD: 1.91 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.73 | Np Likeness Score: -1.69 |
References
| 1. Morjan RY, Al-Attar NH, Abu-Teim OS, Ulrich M, Awadallah AM, Mkadmh AM, Elmanama AA, Raftery J, Abu-Awwad FM, Yaseen ZJ, Elqidrea AF, Gardiner JM.. (2015) Synthesis, antibacterial and QSAR evaluation of 5-oxo and 5-thio derivatives of 1,4-disubstituted tetrazoles., 25 (18): [PMID:26243367] [10.1016/j.bmcl.2015.04.070] |
Source
Source(1):