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BAY-309
ID: ALA4526351
Max Phase: Preclinical
Molecular Formula: C24H18F5N5OS
Molecular Weight: 519.50
Molecule Type: Unknown
Associated Items:
ID: ALA4526351
Max Phase: Preclinical
Molecular Formula: C24H18F5N5OS
Molecular Weight: 519.50
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cc1cc(NC(=O)c2cccc(S(F)(F)(F)(F)F)c2)cc(-n2ccn3nc(-c4cccnc4)cc23)c1
Standard InChI: InChI=1S/C24H18F5N5OS/c1-16-10-19(31-24(35)17-4-2-6-21(12-17)36(25,26,27,28)29)13-20(11-16)33-8-9-34-23(33)14-22(32-34)18-5-3-7-30-15-18/h2-15H,1H3,(H,31,35)
Standard InChI Key: MOONEVNPHKFNGV-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 |
---|
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
---|
Molecular Weight: 519.50 | Molecular Weight (Monoisotopic): 519.1152 | AlogP: 7.41 | #Rotatable Bonds: 5 |
Polar Surface Area: 64.22 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
#RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: | CX Basic pKa: 4.17 | CX LogP: 7.09 | CX LogD: 7.09 |
Aromatic Rings: 5 | Heavy Atoms: 36 | QED Weighted: 0.25 | Np Likeness Score: -1.61 |
1. SGC Frankfurt. (2021) Data for DCP probe BAY-826, [10.6019/CHEMBL4507270] |
2. (2021) EUbOPEN Chemogenomics Library wave 1, [10.6019/CHEMBL4689842] |
3. EUbOPEN. (2022) EUbOPEN Chemogenomics Library wave 2 - DSF, [10.6019/CHEMBL5060014] |
4. EUbOPEN. (2023) Affinity On-target Cellular Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5210121] |
5. EUbOPEN. (2023) Affinity Biochemical Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5210307] |
6. EUbOPEN. (2023) Selectivity Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5212743] |
Source(3):