| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4586196
Max Phase: Preclinical
Molecular Formula: C12H17FN6O6S2
Molecular Weight: 424.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1c(SCCO)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]1F
Standard InChI: InChI=1S/C12H17FN6O6S2/c13-7-8(21)5(3-24-27(15,22)23)25-12(7)19-10-6(9(14)16-4-17-10)11(18-19)26-2-1-20/h4-5,7-8,12,20-21H,1-3H2,(H2,14,16,17)(H2,15,22,23)/t5-,7+,8-,12-/m1/s1
Standard InChI Key: DDLKQSFEKUYLFN-ADVRJHOBSA-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: 424.44 | Molecular Weight (Monoisotopic): 424.0635 | AlogP: -1.69 | #Rotatable Bonds: 7 |
| Polar Surface Area: 188.70 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.31 | CX Basic pKa: 3.46 | CX LogP: -1.51 | CX LogD: -1.51 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.37 | Np Likeness Score: -0.17 |
References
| 1. (2018) Atg7 inhibitors and the uses thereof, |
Source
Source(1):