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ID: ALA3752899
Max Phase: Preclinical
Molecular Formula: C12H11N3O3
Molecular Weight: 245.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c(=O)c2c(-c3ccco3)c[nH]c2n(C)c1=O
Standard InChI: InChI=1S/C12H11N3O3/c1-14-10-9(11(16)15(2)12(14)17)7(6-13-10)8-4-3-5-18-8/h3-6,13H,1-2H3
Standard InChI Key: UHKGJIODUZFCDI-UHFFFAOYSA-N
Associated Targets(non-human)
Bacillus subtilis 32866 Activities
Pseudomonas aeruginosa 123386 Activities
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Bacillus mycoides 84 Activities
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Escherichia coli 133304 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: 245.24 | Molecular Weight (Monoisotopic): 245.0800 | AlogP: 0.83 | #Rotatable Bonds: 1 |
| Polar Surface Area: 72.93 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.46 | CX Basic pKa: | CX LogP: 0.71 | CX LogD: 0.71 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.69 | Np Likeness Score: -0.89 |
References
| 1. Saikia L, Roudragouda P, Thakur AJ.. (2016) A one pot, two-step synthesis of 5-arylpyrrolo[2,3-d]pyrimidines and screening of their preliminary antibacterial properties., 26 (3): [PMID:26739778] [10.1016/j.bmcl.2015.12.047] |
Source
Source(1):