ID: ALA1906265
Chembl Id: CHEMBL1906265
PubChem CID: 22551633
Max Phase: Preclinical
Molecular Formula: C19H20N2O4S2
Molecular Weight: 404.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(Cc1ccccc1)C(=O)CCS(=O)(=O)c1ccc2c(c1)NC(=O)CS2
Standard InChI: InChI=1S/C19H20N2O4S2/c1-21(12-14-5-3-2-4-6-14)19(23)9-10-27(24,25)15-7-8-17-16(11-15)20-18(22)13-26-17/h2-8,11H,9-10,12-13H2,1H3,(H,20,22)
Standard InChI Key: CYOAXMHWLUUBQI-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: 404.51 | Molecular Weight (Monoisotopic): 404.0864 | AlogP: 2.55 | #Rotatable Bonds: 6 |
| Polar Surface Area: 83.55 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.40 | CX Basic pKa: ┄ | CX LogP: 1.30 | CX LogD: 1.30 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.80 | Np Likeness Score: -1.84 |
| 1. PubChem BioAssay data set, |
Source(1):
