| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2140905
Max Phase: Preclinical
Molecular Formula: C16H14ClN3O2S
Molecular Weight: 347.83
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-n2c(S)nnc2-c2ccc(Cl)cc2)c(OC)c1
Standard InChI: InChI=1S/C16H14ClN3O2S/c1-21-12-7-8-13(14(9-12)22-2)20-15(18-19-16(20)23)10-3-5-11(17)6-4-10/h3-9H,1-2H3,(H,19,23)
Standard InChI Key: AGAOKUDUZPDDAV-UHFFFAOYSA-N
Associated Targets(non-human)
Putative uncharacterized protein 6616 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: 347.83 | Molecular Weight (Monoisotopic): 347.0495 | AlogP: 3.89 | #Rotatable Bonds: 4 |
| Polar Surface Area: 49.17 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.43 | CX Basic pKa: 1.08 | CX LogP: 3.87 | CX LogD: 3.59 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.73 | Np Likeness Score: -1.73 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):