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BAY-207
ID: ALA4516843
Max Phase: Preclinical
Molecular Formula: C22H18Cl2N2O4S
Molecular Weight: 477.37
Molecule Type: Unknown
Associated Items:
ID: ALA4516843
Max Phase: Preclinical
Molecular Formula: C22H18Cl2N2O4S
Molecular Weight: 477.37
Molecule Type: Unknown
Associated Items:
Canonical SMILES: NS(=O)(=O)c1cc(NC(=O)C2(c3ccccc3Cl)CC2)ccc1Oc1cccc(Cl)c1
Standard InChI: InChI=1S/C22H18Cl2N2O4S/c23-14-4-3-5-16(12-14)30-19-9-8-15(13-20(19)31(25,28)29)26-21(27)22(10-11-22)17-6-1-2-7-18(17)24/h1-9,12-13H,10-11H2,(H,26,27)(H2,25,28,29)
Standard InChI Key: JXAOITUGCKTSTF-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: 477.37 | Molecular Weight (Monoisotopic): 476.0364 | AlogP: 5.10 | #Rotatable Bonds: 6 |
Polar Surface Area: 98.49 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
#RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 9.40 | CX Basic pKa: | CX LogP: 4.99 | CX LogD: 4.99 |
Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.52 | Np Likeness Score: -1.45 |
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] |
2. SGC Frankfurt. (2021) Data for DCP probe BAY-1797, [10.6019/CHEMBL4507265] |
3. (2021) EUbOPEN Chemogenomics Library wave 1, [10.6019/CHEMBL4689842] |
4. EUbOPEN. (2022) EUbOPEN Chemogenomics Library wave 2 - DSF, [10.6019/CHEMBL5060014] |
5. EUbOPEN. (2023) Affinity On-target Cellular Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5210121] |
6. EUbOPEN. (2023) Selectivity Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5212743] |
Source(4):