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BI 9307
ID: ALA4539555
Max Phase: Preclinical
Molecular Formula: C23H23FN6O5S2
Molecular Weight: 546.61
Molecule Type: Unknown
Associated Items:
ID: ALA4539555
Max Phase: Preclinical
Molecular Formula: C23H23FN6O5S2
Molecular Weight: 546.61
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CS(=O)(=O)NCC[C@H](NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)c1ccnc(S(C)(=O)=O)c1
Standard InChI: InChI=1S/C23H23FN6O5S2/c1-36(32,33)22-11-15(7-9-26-22)20(8-10-28-37(2,34)35)29-23(31)19-12-25-14-21-18(19)13-27-30(21)17-5-3-16(24)4-6-17/h3-7,9,11-14,20,28H,8,10H2,1-2H3,(H,29,31)/t20-/m0/s1
Standard InChI Key: WNEINSVFBXZUFH-FQEVSTJZSA-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: 546.61 | Molecular Weight (Monoisotopic): 546.1155 | AlogP: 1.77 | #Rotatable Bonds: 9 |
Polar Surface Area: 153.01 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
#RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: 11.69 | CX Basic pKa: 1.41 | CX LogP: -0.34 | CX LogD: -0.34 |
Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.32 | Np Likeness Score: -1.51 |
1. SGC Frankfurt. (2021) Data for DCP probe BI 639667, [10.6019/CHEMBL4507278] |
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) Selectivity Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5212743] |
6. EUbOPEN. (2023) EUbOPEN Chemogenomics Library - IncuCyte, [10.6019/CHEMBL5303304] |
7. EUbOPEN. (2023) Tm Shift (DSF) assay results for EUbOPEN Chemogenomics Library, [10.6019/CHEMBL5308504] |
Source(3):