| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4592322
Max Phase: Preclinical
Molecular Formula: C12H9F3N4O3S
Molecular Weight: 346.29
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NCc1ccc(C(F)(F)F)cc1)Nc1ncc([N+](=O)[O-])s1
Standard InChI: InChI=1S/C12H9F3N4O3S/c13-12(14,15)8-3-1-7(2-4-8)5-16-10(20)18-11-17-6-9(23-11)19(21)22/h1-4,6H,5H2,(H2,16,17,18,20)
Standard InChI Key: ICRIKLQVVURTQX-UHFFFAOYSA-N
Associated Targets(Human)
Cysteine protease ATG4B 985 Activities
BV-173 173 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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K562 73714 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 346.29 | Molecular Weight (Monoisotopic): 346.0347 | AlogP: 3.39 | #Rotatable Bonds: 4 |
| Polar Surface Area: 97.16 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.52 | CX Basic pKa: | CX LogP: 3.15 | CX LogD: 2.92 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.65 | Np Likeness Score: -2.38 |
References
| 1. (2017) Compounds and methods for treatment of cancer by inhibiting atg4b and blocking autophagy, |
Source
Source(1):