ID: ALA1316078
Chembl Id: CHEMBL1316078
PubChem CID: 16749973
Max Phase: Preclinical
Molecular Formula: C18H18N2O3S2
Molecular Weight: 374.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(-n2sc3ccccc3c2=O)cc1S(=O)(=O)N1CCCC1
Standard InChI: InChI=1S/C18H18N2O3S2/c1-13-8-9-14(12-17(13)25(22,23)19-10-4-5-11-19)20-18(21)15-6-2-3-7-16(15)24-20/h2-3,6-9,12H,4-5,10-11H2,1H3
Standard InChI Key: MAHXOTYHBWYWMT-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: 374.49 | Molecular Weight (Monoisotopic): 374.0759 | AlogP: 3.15 | #Rotatable Bonds: 3 |
| Polar Surface Area: 59.38 | Molecular Species: ┄ | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.21 | CX LogD: 3.21 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.71 | Np Likeness Score: -1.80 |
| 1. PubChem BioAssay data set, |
Source(1):
