ID: ALA1593494
Chembl Id: CHEMBL1593494
PubChem CID: 16749986
Max Phase: Preclinical
Molecular Formula: C19H19N3O2S
Molecular Weight: 353.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN1CCN(C(=O)c2ccc(-n3sc4ccccc4c3=O)cc2)CC1
Standard InChI: InChI=1S/C19H19N3O2S/c1-20-10-12-21(13-11-20)18(23)14-6-8-15(9-7-14)22-19(24)16-4-2-3-5-17(16)25-22/h2-9H,10-13H2,1H3
Standard InChI Key: AKGYWGNYGVVPGN-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 353.45 | Molecular Weight (Monoisotopic): 353.1198 | AlogP: 2.44 | #Rotatable Bonds: 2 |
| Polar Surface Area: 45.55 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.84 | CX LogP: 2.38 | CX LogD: 2.28 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.71 | Np Likeness Score: -1.37 |
| 1. PubChem BioAssay data set, |
Source(1):
