ID: ALA1513691
Chembl Id: CHEMBL1513691
PubChem CID: 16749994
Max Phase: Preclinical
Molecular Formula: C20H22N2O2S
Molecular Weight: 354.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCN(CCC)C(=O)c1cccc(-n2sc3ccccc3c2=O)c1
Standard InChI: InChI=1S/C20H22N2O2S/c1-3-12-21(13-4-2)19(23)15-8-7-9-16(14-15)22-20(24)17-10-5-6-11-18(17)25-22/h5-11,14H,3-4,12-13H2,1-2H3
Standard InChI Key: LBEVVRZMSADXLM-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: 354.48 | Molecular Weight (Monoisotopic): 354.1402 | AlogP: 4.31 | #Rotatable Bonds: 6 |
| Polar Surface Area: 42.31 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.30 | CX LogD: 4.30 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.66 | Np Likeness Score: -1.60 |
| 1. PubChem BioAssay data set, |
Source(1):
