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BAY-448
ID: ALA4630643
Max Phase: Preclinical
Molecular Formula: C19H21F3N4O4S
Molecular Weight: 458.46
Molecule Type: Unknown
Associated Items:
ID: ALA4630643
Max Phase: Preclinical
Molecular Formula: C19H21F3N4O4S
Molecular Weight: 458.46
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cc1noc([C@H]2C[C@@H](c3ccc(C(F)(F)F)cc3)CN(C(=O)N3CCS(=O)(=O)C3)C2)n1
Standard InChI: InChI=1S/C19H21F3N4O4S/c1-12-23-17(30-24-12)15-8-14(13-2-4-16(5-3-13)19(20,21)22)9-26(10-15)18(27)25-6-7-31(28,29)11-25/h2-5,14-15H,6-11H2,1H3/t14-,15+/m1/s1
Standard InChI Key: BCJOKAFRZRDMFV-CABCVRRESA-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: 458.46 | Molecular Weight (Monoisotopic): 458.1236 | AlogP: 2.78 | #Rotatable Bonds: 2 |
Polar Surface Area: 96.61 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
#RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.93 | CX LogD: 1.93 |
Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.69 | Np Likeness Score: -1.45 |
1. SGC Frankfurt. (2021) Data for DCP probe BAY-386, [10.6019/CHEMBL4507269] |
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 Phenotypic Cellular Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5209897] |
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(3):