| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5270669
Max Phase: Preclinical
Molecular Formula: C16H14N4O4
Molecular Weight: 326.31
Associated Items:
Representations
Canonical SMILES: Cn1c2c(c(=O)n(C)c1=O)C(c1ccc(O)cc1)C(C#N)=C(N)O2
Standard InChI: InChI=1S/C16H14N4O4/c1-19-14(22)12-11(8-3-5-9(21)6-4-8)10(7-17)13(18)24-15(12)20(2)16(19)23/h3-6,11,21H,18H2,1-2H3
Standard InChI Key: BCPIIEKGXUHJOD-UHFFFAOYSA-N
Associated Targets(non-human)
Urease 750 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 326.31 | Molecular Weight (Monoisotopic): 326.1015 | AlogP: 0.01 | #Rotatable Bonds: 1 |
| Polar Surface Area: 123.27 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.49 | CX Basic pKa: 1.30 | CX LogP: 0.64 | CX LogD: 0.63 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.76 | Np Likeness Score: -0.66 |
References
| 1. Elattar KM, El-Khateeb AY, Hamed SE.. (2022) Insights into the recent progress in the medicinal chemistry of pyranopyrimidine analogs., 13 (5.0): [PMID:35694689] [10.1039/d2md00076h] |
Source
Source(1):