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ID: ALA3754279
Max Phase: Preclinical
Molecular Formula: C15H15N3O3
Molecular Weight: 285.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2c[nH]c3c2c(=O)n(C)c(=O)n3C)cc1
Standard InChI: InChI=1S/C15H15N3O3/c1-17-13-12(14(19)18(2)15(17)20)11(8-16-13)9-4-6-10(21-3)7-5-9/h4-8,16H,1-3H3
Standard InChI Key: NMZRPRBYZKSTHH-UHFFFAOYSA-N
Associated Targets(non-human)
Bacillus subtilis 32866 Activities
Pseudomonas aeruginosa 123386 Activities
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Escherichia coli 133304 Activities
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Bacillus mycoides 84 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: 285.30 | Molecular Weight (Monoisotopic): 285.1113 | AlogP: 1.24 | #Rotatable Bonds: 2 |
| Polar Surface Area: 69.02 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.12 | CX Basic pKa: | CX LogP: 1.49 | CX LogD: 1.49 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.77 | Np Likeness Score: -0.43 |
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):