ID: ALA1554284
Chembl Id: CHEMBL1554284
PubChem CID: 16749988
Max Phase: Preclinical
Molecular Formula: C17H16N2O2S
Molecular Weight: 312.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCNC(=O)c1cccc(-n2sc3ccccc3c2=O)c1
Standard InChI: InChI=1S/C17H16N2O2S/c1-2-10-18-16(20)12-6-5-7-13(11-12)19-17(21)14-8-3-4-9-15(14)22-19/h3-9,11H,2,10H2,1H3,(H,18,20)
Standard InChI Key: YAHLXLUBUKBICB-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: 312.39 | Molecular Weight (Monoisotopic): 312.0932 | AlogP: 3.19 | #Rotatable Bonds: 4 |
| Polar Surface Area: 51.10 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.19 | CX LogD: 3.19 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.80 | Np Likeness Score: -1.53 |
| 1. PubChem BioAssay data set, |
Source(1):
