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BAY-588
ID: ALA4552180
Max Phase: Preclinical
Molecular Formula: C27H25F4N5O2
Molecular Weight: 527.52
Molecule Type: Unknown
Associated Items:
ID: ALA4552180
Max Phase: Preclinical
Molecular Formula: C27H25F4N5O2
Molecular Weight: 527.52
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F)nn1Cc1ccc(C(C)(C)C)cc1
Standard InChI: InChI=1S/C27H25F4N5O2/c1-14-22(34-25(38)19-12-21(24(32)37)33-20-11-17(28)9-10-18(19)20)23(27(29,30)31)35-36(14)13-15-5-7-16(8-6-15)26(2,3)4/h5-12H,13H2,1-4H3,(H2,32,37)(H,34,38)
Standard InChI Key: DNGZBWVQLFNTRT-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: 527.52 | Molecular Weight (Monoisotopic): 527.1944 | AlogP: 5.59 | #Rotatable Bonds: 5 |
Polar Surface Area: 102.90 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
#RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: 13.47 | CX Basic pKa: | CX LogP: 5.76 | CX LogD: 5.76 |
Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.33 | Np Likeness Score: -1.70 |
1. SGC Frankfurt. (2021) Data for DCP probe BAY-876, [10.6019/CHEMBL4507267] |
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) Selectivity Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5212743] |
Source(3):