ID: ALA1727199
Chembl Id: CHEMBL1727199
PubChem CID: 1012552
Max Phase: Preclinical
Molecular Formula: C19H15NO3S2
Molecular Weight: 369.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)c1c(-c2ccccc2)csc1NC(=O)/C=C/c1cccs1
Standard InChI: InChI=1S/C19H15NO3S2/c1-23-19(22)17-15(13-6-3-2-4-7-13)12-25-18(17)20-16(21)10-9-14-8-5-11-24-14/h2-12H,1H3,(H,20,21)/b10-9+
Standard InChI Key: PQDZHGRGDGXCIO-MDZDMXLPSA-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: 369.47 | Molecular Weight (Monoisotopic): 369.0493 | AlogP: 4.92 | #Rotatable Bonds: 5 |
| Polar Surface Area: 55.40 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.67 | CX Basic pKa: ┄ | CX LogP: 5.73 | CX LogD: 5.73 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.51 | Np Likeness Score: -1.64 |
| 1. PubChem BioAssay data set, |
Source(1):
