| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4581619
Max Phase: Preclinical
Molecular Formula: C16H18FN7O5S2
Molecular Weight: 471.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1c(SCc1ccccn1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]1F
Standard InChI: InChI=1S/C16H18FN7O5S2/c17-11-12(25)9(5-28-31(19,26)27)29-16(11)24-14-10(13(18)21-7-22-14)15(23-24)30-6-8-3-1-2-4-20-8/h1-4,7,9,11-12,16,25H,5-6H2,(H2,18,21,22)(H2,19,26,27)/t9-,11+,12-,16-/m1/s1
Standard InChI Key: PJHNRJBKJDCYJO-DFANHVJVSA-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: 471.50 | Molecular Weight (Monoisotopic): 471.0795 | AlogP: -0.09 | #Rotatable Bonds: 7 |
| 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: 4.27 | CX LogP: -0.28 | CX LogD: -0.28 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.39 | Np Likeness Score: -0.73 |
References
| 1. (2018) Atg7 inhibitors and the uses thereof, |
Source
Source(1):