| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4579107
Max Phase: Preclinical
Molecular Formula: C12H15F3N6O6S2
Molecular Weight: 460.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1c(SCC(F)(F)F)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C12H15F3N6O6S2/c13-12(14,15)2-28-10-5-8(16)18-3-19-9(5)21(20-10)11-7(23)6(22)4(27-11)1-26-29(17,24)25/h3-4,6-7,11,22-23H,1-2H2,(H2,16,18,19)(H2,17,24,25)/t4-,6-,7-,11-/m1/s1
Standard InChI Key: LTGQVCPZURCPRS-RPKMEZRRSA-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: 460.42 | Molecular Weight (Monoisotopic): 460.0447 | AlogP: -1.10 | #Rotatable Bonds: 6 |
| 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: 11.30 | CX Basic pKa: 3.45 | CX LogP: -0.77 | CX LogD: -0.77 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.38 | Np Likeness Score: -0.22 |
References
| 1. (2018) Atg7 inhibitors and the uses thereof, |
Source
Source(1):