ID: ALA2447933
Chembl Id: CHEMBL2447933
Cas Number: 42143-49-7
PubChem CID: 1376691
Max Phase: Preclinical
Molecular Formula: C20H16N2O3S
Molecular Weight: 364.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nc3ccccc3o2)cc1
Standard InChI: InChI=1S/C20H16N2O3S/c1-14-10-12-15(13-11-14)26(23,24)22-17-7-3-2-6-16(17)20-21-18-8-4-5-9-19(18)25-20/h2-13,22H,1H3
Standard InChI Key: XKFNOBGOFBCSSQ-UHFFFAOYSA-N
| 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: 364.43 | Molecular Weight (Monoisotopic): 364.0882 | AlogP: 4.60 | #Rotatable Bonds: 4 |
| Polar Surface Area: 72.20 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.33 | CX Basic pKa: 0.02 | CX LogP: 4.35 | CX LogD: 4.06 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.57 | Np Likeness Score: -1.68 |
| 1. Unpublished dataset, |
Source(1):
