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ID: ALA2347141
Max Phase: Preclinical
Molecular Formula: C22H16Cl2N2O4S
Molecular Weight: 475.35
Molecule Type: Small molecule
Associated Items:
ID: ALA2347141
Max Phase: Preclinical
Molecular Formula: C22H16Cl2N2O4S
Molecular Weight: 475.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(Cc2ccc(Cl)c(Cl)c2)C3=O)cc1
Standard InChI: InChI=1S/C22H16Cl2N2O4S/c1-13-2-6-16(7-3-13)31(29,30)25-15-5-8-17-18(11-15)22(28)26(21(17)27)12-14-4-9-19(23)20(24)10-14/h2-11,25H,12H2,1H3
Standard InChI Key: FIVDPSAAROXURL-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: 475.35 | Molecular Weight (Monoisotopic): 474.0208 | AlogP: 4.90 | #Rotatable Bonds: 5 |
Polar Surface Area: 83.55 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
#RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 7.66 | CX Basic pKa: | CX LogP: 4.85 | CX LogD: 4.69 |
Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.53 | Np Likeness Score: -1.75 |
1. Bian X, Wang Q, Ke C, Zhao G, Li Y.. (2013) A new series of N2-substituted-5-(p-toluenesulfonylamino)phthalimide analogues as α-glucosidase inhibitors., 23 (7): [PMID:23466232] [10.1016/j.bmcl.2013.02.011] |
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