ID: ALA1394263
Chembl Id: CHEMBL1394263
PubChem CID: 16749974
Max Phase: Preclinical
Molecular Formula: C21H16N2O2S
Molecular Weight: 360.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NCc1ccccc1)c1ccc(-n2sc3ccccc3c2=O)cc1
Standard InChI: InChI=1S/C21H16N2O2S/c24-20(22-14-15-6-2-1-3-7-15)16-10-12-17(13-11-16)23-21(25)18-8-4-5-9-19(18)26-23/h1-13H,14H2,(H,22,24)
Standard InChI Key: DYGUVFFVBFETJZ-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: 360.44 | Molecular Weight (Monoisotopic): 360.0932 | AlogP: 3.98 | #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: 4.04 | CX LogD: 4.04 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.60 | Np Likeness Score: -1.27 |
| 1. PubChem BioAssay data set, |
Source(1):
