| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4584674
Max Phase: Preclinical
Molecular Formula: C12H18N6O5S
Molecular Weight: 358.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCc1nn([C@H]2C[C@H](O)[C@H](COS(N)(=O)=O)O2)c2ncnc(N)c12
Standard InChI: InChI=1S/C12H18N6O5S/c1-2-6-10-11(13)15-5-16-12(10)18(17-6)9-3-7(19)8(23-9)4-22-24(14,20)21/h5,7-9,19H,2-4H2,1H3,(H2,13,15,16)(H2,14,20,21)/t7-,8-,9+/m0/s1
Standard InChI Key: OXZOLQCFTQPZCV-XHNCKOQMSA-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: 358.38 | Molecular Weight (Monoisotopic): 358.1059 | AlogP: -1.16 | #Rotatable Bonds: 5 |
| Polar Surface Area: 168.47 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.33 | CX Basic pKa: 3.76 | CX LogP: -0.94 | CX LogD: -0.94 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.60 | Np Likeness Score: 0.04 |
References
| 1. (2018) Atg7 inhibitors and the uses thereof, |
Source
Source(1):