| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5283528
Max Phase: Preclinical
Molecular Formula: C16H16N4O3
Molecular Weight: 312.33
Associated Items:
Representations
Canonical SMILES: CN1C(=O)C2C(c3ccccc3)C(C#N)=C(N)OC2N(C)C1=O
Standard InChI: InChI=1S/C16H16N4O3/c1-19-14(21)12-11(9-6-4-3-5-7-9)10(8-17)13(18)23-15(12)20(2)16(19)22/h3-7,11-12,15H,18H2,1-2H3
Standard InChI Key: USHUFQIXJXHBBC-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: 312.33 | Molecular Weight (Monoisotopic): 312.1222 | AlogP: 0.96 | #Rotatable Bonds: 1 |
| Polar Surface Area: 99.66 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.13 | CX LogP: 0.76 | CX LogD: 0.76 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.83 | Np Likeness Score: -0.45 |
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):