| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4578909
Max Phase: Preclinical
Molecular Formula: C17H17F3N6O6S2
Molecular Weight: 522.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1c(Sc1ccc(OC(F)(F)F)cc1)nn2[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)O1
Standard InChI: InChI=1S/C17H17F3N6O6S2/c18-17(19,20)32-8-1-3-9(4-2-8)33-16-13-14(21)23-7-24-15(13)26(25-16)12-5-10(27)11(31-12)6-30-34(22,28)29/h1-4,7,10-12,27H,5-6H2,(H2,21,23,24)(H2,22,28,29)/t10-,11+,12+/m0/s1
Standard InChI Key: JVWCPZODDJAGHX-QJPTWQEYSA-N
Associated Targets(Human)
Ubiquitin-like modifier-activating enzyme ATG7 562 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: 522.49 | Molecular Weight (Monoisotopic): 522.0603 | AlogP: 1.33 | #Rotatable Bonds: 7 |
| Polar Surface Area: 177.70 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.33 | CX Basic pKa: 3.44 | CX LogP: 2.44 | CX LogD: 2.44 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.41 | Np Likeness Score: -0.52 |
References
| 1. (2018) Atg7 inhibitors and the uses thereof, |
Source
Source(1):