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SID85201188 ID: ALA1717333
Chembl Id: CHEMBL1717333
PubChem CID: 44202272
Max Phase: Preclinical
Molecular Formula: C25H25NO2S
Molecular Weight: 403.55
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COc1cccc(-c2sc3ccccc3c2-c2ccc(OCCN(C)C)cc2)c1
Standard InChI: InChI=1S/C25H25NO2S/c1-26(2)15-16-28-20-13-11-18(12-14-20)24-22-9-4-5-10-23(22)29-25(24)19-7-6-8-21(17-19)27-3/h4-14,17H,15-16H2,1-3H3
Standard InChI Key: GLBKTSMZCIBQGM-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: 403.55Molecular Weight (Monoisotopic): 403.1606AlogP: 6.18#Rotatable Bonds: 7Polar Surface Area: 21.70Molecular Species: BASEHBA: 4HBD: 0#RO5 Violations: 1HBA (Lipinski): 3HBD (Lipinski): 0#RO5 Violations (Lipinski): 1CX Acidic pKa: CX Basic pKa: 8.76CX LogP: 5.84CX LogD: 4.47Aromatic Rings: 4Heavy Atoms: 29QED Weighted: 0.37Np Likeness Score: -0.93
References 1. PubChem BioAssay data set, 2. PubChem BioAssay data set, 3. Mock ED,Kotsogianni I,Driever WPF,Fonseca CS,Vooijs JM,den Dulk H,van Boeckel CAA,van der Stelt M. (2021) Structure-Activity Relationship Studies of Pyrimidine-4-Carboxamides as Inhibitors of N-Acylphosphatidylethanolamine Phospholipase D., 64 (1.0): [PMID:33382264 ] [10.1021/acs.jmedchem.0c01441 ]
