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SID26669345 ID: ALA1589389
Chembl Id: CHEMBL1589389
PubChem CID: 3628147
Max Phase: Preclinical
Molecular Formula: C21H22FN3O3S
Molecular Weight: 415.49
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COc1ccc(NC(=O)CC2C(=O)N(C)C(=S)N2CCc2ccc(F)cc2)cc1
Standard InChI: InChI=1S/C21H22FN3O3S/c1-24-20(27)18(13-19(26)23-16-7-9-17(28-2)10-8-16)25(21(24)29)12-11-14-3-5-15(22)6-4-14/h3-10,18H,11-13H2,1-2H3,(H,23,26)
Standard InChI Key: RAIRKSGSALWDBZ-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: 415.49Molecular Weight (Monoisotopic): 415.1366AlogP: 2.83#Rotatable Bonds: 7Polar Surface Area: 61.88Molecular Species: NEUTRALHBA: 4HBD: 1#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 13.30CX Basic pKa: ┄CX LogP: 3.25CX LogD: 3.25Aromatic Rings: 2Heavy Atoms: 29QED Weighted: 0.70Np Likeness Score: -1.39
References 1. PubChem BioAssay data set,
