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ID: ALA4289883
Max Phase: Preclinical
Molecular Formula: C18H13N3O
Molecular Weight: 287.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1[nH]cnc2c1cc(-c1ccccc1)n2-c1ccccc1
Standard InChI: InChI=1S/C18H13N3O/c22-18-15-11-16(13-7-3-1-4-8-13)21(17(15)19-12-20-18)14-9-5-2-6-10-14/h1-12H,(H,19,20,22)
Standard InChI Key: ZNXFLAWVQOAVTQ-UHFFFAOYSA-N
Associated Targets(non-human)
Salmonella typhimurium (15756 Activities)
Escherichia coli (133304 Activities)
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Newcastle disease virus (78 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: 287.32 | Molecular Weight (Monoisotopic): 287.1059 | AlogP: 3.38 | #Rotatable Bonds: 2 |
| Polar Surface Area: 50.68 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.84 | CX Basic pKa: 0.94 | CX LogP: 3.34 | CX LogD: 3.34 |
| Aromatic Rings: 4 | Heavy Atoms: 22 | QED Weighted: 0.61 | Np Likeness Score: -0.83 |
References
| 1. Pathania S, Rawal RK.. (2018) Pyrrolopyrimidines: An update on recent advancements in their medicinal attributes., 157 [PMID:30114661] [10.1016/j.ejmech.2018.08.023] |
Source
Source(1):