| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5079460
Max Phase: Preclinical
Molecular Formula: C17H16N4O2
Molecular Weight: 308.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cccc(Nc2ncnc3ccc(NC(C)=O)cc23)c1
Standard InChI: InChI=1S/C17H16N4O2/c1-11(22)20-13-6-7-16-15(9-13)17(19-10-18-16)21-12-4-3-5-14(8-12)23-2/h3-10H,1-2H3,(H,20,22)(H,18,19,21)
Standard InChI Key: XHEFUXYXEGFPLK-UHFFFAOYSA-N
Associated Targets(Human)
GMP synthase [glutamine-hydrolyzing] 15 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 308.34 | Molecular Weight (Monoisotopic): 308.1273 | AlogP: 3.34 | #Rotatable Bonds: 4 |
| Polar Surface Area: 76.14 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.98 | CX LogP: 2.54 | CX LogD: 2.54 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.77 | Np Likeness Score: -1.57 |
References
| 1. (2020) Novel inhibitors of guanosine monophosphate synthetase as therapeutic agents, |
Source
Source(1):