| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Cyto1F3
ID: ALA4061045
Max Phase: Preclinical
Molecular Formula: C17H11ClF3N3OS2
Molecular Weight: 429.88
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NNC(=S)Nc1cccc(C(F)(F)F)c1)c1sc2ccccc2c1Cl
Standard InChI: InChI=1S/C17H11ClF3N3OS2/c18-13-11-6-1-2-7-12(11)27-14(13)15(25)23-24-16(26)22-10-5-3-4-9(8-10)17(19,20)21/h1-8H,(H,23,25)(H2,22,24,26)
Standard InChI Key: PAXCOGZMBWEIGE-UHFFFAOYSA-N
Associated Targets(Human)
TASP1 Tchem Threonine aspartase 1 (30 Activities)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 429.88 | Molecular Weight (Monoisotopic): 428.9984 | AlogP: 5.20 | #Rotatable Bonds: 2 |
| Polar Surface Area: 53.16 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.94 | CX Basic pKa: | CX LogP: 5.52 | CX LogD: 5.06 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.39 | Np Likeness Score: -2.58 |
References
| 1. (2013) TASPASE1 inhibitors and their uses, |
Source
Source(1):