| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5080411
Max Phase: Preclinical
Molecular Formula: C18H15ClN2O3
Molecular Weight: 342.78
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C#CCOc1cccc(NC(=O)c2cccc(NC(=O)CCl)c2)c1
Standard InChI: InChI=1S/C18H15ClN2O3/c1-2-9-24-16-8-4-7-15(11-16)21-18(23)13-5-3-6-14(10-13)20-17(22)12-19/h1,3-8,10-11H,9,12H2,(H,20,22)(H,21,23)
Standard InChI Key: IKRFYUHWTVWQEK-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: 342.78 | Molecular Weight (Monoisotopic): 342.0771 | AlogP: 3.13 | #Rotatable Bonds: 6 |
| Polar Surface Area: 67.43 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.14 | CX Basic pKa: | CX LogP: 2.91 | CX LogD: 2.91 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.63 | Np Likeness Score: -1.86 |
References
| 1. (2020) Novel inhibitors of guanosine monophosphate synthetase as therapeutic agents, |
Source
Source(1):