| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5271657
Max Phase: Preclinical
Molecular Formula: C14H8Cl2N4O3
Molecular Weight: 351.15
Associated Items:
Representations
Canonical SMILES: N#CC1=C(N)Oc2[nH]c(=O)[nH]c(=O)c2C1c1ccc(Cl)cc1Cl
Standard InChI: InChI=1S/C14H8Cl2N4O3/c15-5-1-2-6(8(16)3-5)9-7(4-17)11(18)23-13-10(9)12(21)19-14(22)20-13/h1-3,9H,18H2,(H2,19,20,21,22)
Standard InChI Key: XKZSAQBYNKEDBD-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: 351.15 | Molecular Weight (Monoisotopic): 349.9973 | AlogP: 1.59 | #Rotatable Bonds: 1 |
| Polar Surface Area: 124.76 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.52 | CX Basic pKa: 1.30 | CX LogP: 1.70 | CX LogD: 1.67 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.72 | Np Likeness Score: -1.40 |
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):