| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4589701
Max Phase: Preclinical
Molecular Formula: C17H19FN6O6S2
Molecular Weight: 486.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1c(SCc1cccc(F)c1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C17H19FN6O6S2/c18-9-3-1-2-8(4-9)6-31-16-11-14(19)21-7-22-15(11)24(23-16)17-13(26)12(25)10(30-17)5-29-32(20,27)28/h1-4,7,10,12-13,17,25-26H,5-6H2,(H2,19,21,22)(H2,20,27,28)/t10-,12-,13-,17-/m1/s1
Standard InChI Key: AJNWMZYCZCQGSA-CNEMSGBDSA-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: 486.51 | Molecular Weight (Monoisotopic): 486.0792 | AlogP: -0.32 | #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: 11.30 | CX Basic pKa: 3.46 | CX LogP: 0.31 | CX LogD: 0.31 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.32 | Np Likeness Score: -0.63 |
References
| 1. (2018) Atg7 inhibitors and the uses thereof, |
Source
Source(1):