| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4581202
Max Phase: Preclinical
Molecular Formula: C14H20N6O6S2
Molecular Weight: 432.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1c(SCC1CC1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C14H20N6O6S2/c15-11-8-12(18-5-17-11)20(19-13(8)27-4-6-1-2-6)14-10(22)9(21)7(26-14)3-25-28(16,23)24/h5-7,9-10,14,21-22H,1-4H2,(H2,15,17,18)(H2,16,23,24)/t7-,9-,10-,14-/m1/s1
Standard InChI Key: ZQRFGTMMIZACJL-AKAIJSEGSA-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: 432.48 | Molecular Weight (Monoisotopic): 432.0886 | AlogP: -1.25 | #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: -0.77 | CX LogD: -0.77 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.38 | Np Likeness Score: 0.04 |
References
| 1. (2018) Atg7 inhibitors and the uses thereof, |
Source
Source(1):