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PF-00911705
ID: ALA4518706
Max Phase: Preclinical
Molecular Formula: C20H19F3N8O3S
Molecular Weight: 508.49
Molecule Type: Unknown
Associated Items:
ID: ALA4518706
Max Phase: Preclinical
Molecular Formula: C20H19F3N8O3S
Molecular Weight: 508.49
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CN(c1ccnc(CNc2nc(Nc3ccc4c(c3)CC(=O)N4)ncc2C(F)(F)F)n1)S(C)(=O)=O
Standard InChI: InChI=1S/C20H19F3N8O3S/c1-31(35(2,33)34)16-5-6-24-15(29-16)10-25-18-13(20(21,22)23)9-26-19(30-18)27-12-3-4-14-11(7-12)8-17(32)28-14/h3-7,9H,8,10H2,1-2H3,(H,28,32)(H2,25,26,27,30)
Standard InChI Key: BJRRXLJCIAUKMM-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: 508.49 | Molecular Weight (Monoisotopic): 508.1253 | AlogP: 2.53 | #Rotatable Bonds: 7 |
Polar Surface Area: 142.10 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
#RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: 12.34 | CX Basic pKa: 5.22 | CX LogP: 1.85 | CX LogD: 1.85 |
Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.44 | Np Likeness Score: -1.44 |
1. SGC Frankfurt. (2021) Data for DCP probe PF-04554878, [10.6019/CHEMBL4507299] |
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 Biochemical Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5210307] |
5. EUbOPEN. (2023) Selectivity Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5212743] |
Source(3):