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SID24407751 ID: ALA1368684
Chembl Id: CHEMBL1368684
Cas Number: 904822-75-9
PubChem CID: 16029076
Max Phase: Preclinical
Molecular Formula: C22H23FN4O2S
Molecular Weight: 426.52
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=S(=O)(Nc1cccc(-c2ccc(N3CCCCCC3)nn2)c1)c1ccccc1F
Standard InChI: InChI=1S/C22H23FN4O2S/c23-19-10-3-4-11-21(19)30(28,29)26-18-9-7-8-17(16-18)20-12-13-22(25-24-20)27-14-5-1-2-6-15-27/h3-4,7-13,16,26H,1-2,5-6,14-15H2
Standard InChI Key: BBRUSNBCZZVKHY-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 426.52Molecular Weight (Monoisotopic): 426.1526AlogP: 4.46#Rotatable Bonds: 5Polar Surface Area: 75.19Molecular Species: NEUTRALHBA: 5HBD: 1#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 6.68CX Basic pKa: 3.60CX LogP: 4.44CX LogD: 3.84Aromatic Rings: 3Heavy Atoms: 30QED Weighted: 0.65Np Likeness Score: -2.38
References 1. PubChem BioAssay data set, 2. PubChem BioAssay data set,
