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ID: ALA3193508
Max Phase: Preclinical
Molecular Formula: C22H18N2OS
Molecular Weight: 358.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1C(Cc2ccccc2)S/C(=N\c2ccccc2)N1c1ccccc1
Standard InChI: InChI=1S/C22H18N2OS/c25-21-20(16-17-10-4-1-5-11-17)26-22(23-18-12-6-2-7-13-18)24(21)19-14-8-3-9-15-19/h1-15,20H,16H2/b23-22-
Standard InChI Key: YRGIXGZBFRNAQP-FCQUAONHSA-N
Associated Targets(Human)
Associated Targets(non-human)
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: 358.47 | Molecular Weight (Monoisotopic): 358.1140 | AlogP: 5.07 | #Rotatable Bonds: 4 |
| Polar Surface Area: 32.67 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 0.75 | CX LogP: 5.89 | CX LogD: 5.89 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.65 | Np Likeness Score: -0.95 |
References
| 1. PubChem BioAssay data set, |
