| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5093024
Max Phase: Preclinical
Molecular Formula: C17H15ClN4O2
Molecular Weight: 342.79
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cccc(Nc2ncnc3ccc(NC(=O)CCl)cc23)c1
Standard InChI: InChI=1S/C17H15ClN4O2/c1-24-13-4-2-3-11(7-13)22-17-14-8-12(21-16(23)9-18)5-6-15(14)19-10-20-17/h2-8,10H,9H2,1H3,(H,21,23)(H,19,20,22)
Standard InChI Key: DUCFIGVCALQJJI-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: 342.79 | Molecular Weight (Monoisotopic): 342.0884 | AlogP: 3.56 | #Rotatable Bonds: 5 |
| 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: 13.29 | CX Basic pKa: 3.98 | CX LogP: 3.08 | CX LogD: 3.08 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.69 | Np Likeness Score: -1.71 |
References
| 1. (2020) Novel inhibitors of guanosine monophosphate synthetase as therapeutic agents, |
Source
Source(1):