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ID: ALA4570116
Max Phase: Preclinical
Molecular Formula: C21H16ClF3N2O4S
Molecular Weight: 484.88
Molecule Type: Unknown
Associated Items:
ID: ALA4570116
Max Phase: Preclinical
Molecular Formula: C21H16ClF3N2O4S
Molecular Weight: 484.88
Molecule Type: Unknown
Associated Items:
Canonical SMILES: NS(=O)(=O)c1cc(NC(=O)Cc2ccc(C(F)(F)F)cc2)ccc1Oc1cccc(Cl)c1
Standard InChI: InChI=1S/C21H16ClF3N2O4S/c22-15-2-1-3-17(11-15)31-18-9-8-16(12-19(18)32(26,29)30)27-20(28)10-13-4-6-14(7-5-13)21(23,24)25/h1-9,11-12H,10H2,(H,27,28)(H2,26,29,30)
Standard InChI Key: AOFSIBUGPXBXNM-UHFFFAOYSA-N
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Unknown | 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: 484.88 | Molecular Weight (Monoisotopic): 484.0471 | AlogP: 4.98 | #Rotatable Bonds: 6 |
Polar Surface Area: 98.49 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 9.40 | CX Basic pKa: | CX LogP: 4.63 | CX LogD: 4.63 |
Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.52 | Np Likeness Score: -1.82 |
1. Werner S, Mesch S, Hillig RC, Ter Laak A, Klint J, Neagoe I, Laux-Biehlmann A, Dahllöf H, Bräuer N, Puetter V, Nubbemeyer R, Schulz S, Bairlein M, Zollner TM, Steinmeyer A.. (2019) Discovery and Characterization of the Potent and Selective P2X4 Inhibitor N-[4-(3-Chlorophenoxy)-3-sulfamoylphenyl]-2-phenylacetamide (BAY-1797) and Structure-Guided Amelioration of Its CYP3A4 Induction Profile., 62 (24): [PMID:31746599] [10.1021/acs.jmedchem.9b01304] |
Source(1):