| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4592936
Max Phase: Preclinical
Molecular Formula: C15H16FN7O5S2
Molecular Weight: 457.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1c(Sc1ccncc1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]1F
Standard InChI: InChI=1S/C15H16FN7O5S2/c16-10-11(24)8(5-27-30(18,25)26)28-15(10)23-13-9(12(17)20-6-21-13)14(22-23)29-7-1-3-19-4-2-7/h1-4,6,8,10-11,15,24H,5H2,(H2,17,20,21)(H2,18,25,26)/t8-,10+,11-,15-/m1/s1
Standard InChI Key: WEQFQKJBGVAWHO-AFCLKFOHSA-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: 457.47 | Molecular Weight (Monoisotopic): 457.0638 | AlogP: -0.23 | #Rotatable Bonds: 6 |
| Polar Surface Area: 181.36 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.31 | CX Basic pKa: 4.25 | CX LogP: -0.22 | CX LogD: -0.22 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.44 | Np Likeness Score: -0.38 |
References
| 1. (2018) Atg7 inhibitors and the uses thereof, |
Source
Source(1):