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ID: ALA3752367
Max Phase: Preclinical
Molecular Formula: C16H18N4O2
Molecular Weight: 298.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)c1ccc(-c2c[nH]c3c2c(=O)n(C)c(=O)n3C)cc1
Standard InChI: InChI=1S/C16H18N4O2/c1-18(2)11-7-5-10(6-8-11)12-9-17-14-13(12)15(21)20(4)16(22)19(14)3/h5-9,17H,1-4H3
Standard InChI Key: BRMYGXJUNJJLEU-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: 298.35 | Molecular Weight (Monoisotopic): 298.1430 | AlogP: 1.30 | #Rotatable Bonds: 2 |
| Polar Surface Area: 63.03 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.24 | CX Basic pKa: 4.50 | CX LogP: 1.76 | CX LogD: 1.76 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.78 | Np Likeness Score: -0.73 |
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):