| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2133212
Max Phase: Preclinical
Molecular Formula: C16H10BrF3N4O2S
Molecular Weight: 345.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1ccccc1CSc1nc2cc(Br)c[nH]c-2n1.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C14H9BrN4S.C2HF3O2/c15-11-5-12-13(17-7-11)19-14(18-12)20-8-10-4-2-1-3-9(10)6-16;3-2(4,5)1(6)7/h1-5,7H,8H2,(H,17,18,19);(H,6,7)
Standard InChI Key: VXMPCWHKWBVHDE-UHFFFAOYSA-N
Associated Targets(non-human)
Methionyl-tRNA synthetase, putative 498 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: 345.23 | Molecular Weight (Monoisotopic): 343.9731 | AlogP: 3.84 | #Rotatable Bonds: 3 |
| Polar Surface Area: 65.36 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.14 | CX Basic pKa: 1.09 | CX LogP: 4.45 | CX LogD: 4.45 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.73 | Np Likeness Score: -1.78 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):