ID: ALA1886298
Chembl Id: CHEMBL1886298
Cas Number: 886891-41-4
PubChem CID: 16799817
Max Phase: Preclinical
Molecular Formula: C21H17N3O5S3
Molecular Weight: 487.58
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CS(=O)(=O)c1ccc2nc(NC(=O)c3cccc(NS(=O)(=O)c4ccccc4)c3)sc2c1
Standard InChI: InChI=1S/C21H17N3O5S3/c1-31(26,27)17-10-11-18-19(13-17)30-21(22-18)23-20(25)14-6-5-7-15(12-14)24-32(28,29)16-8-3-2-4-9-16/h2-13,24H,1H3,(H,22,23,25)
Standard InChI Key: JGMYSMNZEXCIFF-UHFFFAOYSA-N
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 487.58 | Molecular Weight (Monoisotopic): 487.0330 | AlogP: 3.75 | #Rotatable Bonds: 6 |
| Polar Surface Area: 122.30 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.74 | CX Basic pKa: ┄ | CX LogP: 3.22 | CX LogD: 3.08 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.43 | Np Likeness Score: -2.36 |
| 1. PubChem BioAssay data set, |
Source(1):
