| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3989299
Max Phase: Preclinical
Molecular Formula: C16H22N4S2
Molecular Weight: 334.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc(N2CCC(N3CCSCC3)CC2)c2ccsc2n1
Standard InChI: InChI=1S/C16H22N4S2/c1-12-17-15(14-4-9-22-16(14)18-12)20-5-2-13(3-6-20)19-7-10-21-11-8-19/h4,9,13H,2-3,5-8,10-11H2,1H3
Standard InChI Key: FFCMURRVJVKJDM-UHFFFAOYSA-N
Associated Targets(non-human)
Methionyl-tRNA synthetase, putative 70331 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: 334.51 | Molecular Weight (Monoisotopic): 334.1286 | AlogP: 3.02 | #Rotatable Bonds: 2 |
| Polar Surface Area: 32.26 | Molecular Species: BASE | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.76 | CX LogP: 2.94 | CX LogD: 1.57 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.84 | Np Likeness Score: -2.24 |
References
| 1. University of Dundee. (2021) University of Dundee, Small-Polar-MMV Screening Library, [10.6019/CHEMBL3988442] |
Source
Source(1):