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SID49825403 ID: ALA1535588
Chembl Id: CHEMBL1535588
PubChem CID: 1963075
Max Phase: Preclinical
Molecular Formula: C21H25N3O5S
Molecular Weight: 431.51
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COc1cc(C(=O)NC(=S)Nc2ccccc2N2CCOCC2)cc(OC)c1OC
Standard InChI: InChI=1S/C21H25N3O5S/c1-26-17-12-14(13-18(27-2)19(17)28-3)20(25)23-21(30)22-15-6-4-5-7-16(15)24-8-10-29-11-9-24/h4-7,12-13H,8-11H2,1-3H3,(H2,22,23,25,30)
Standard InChI Key: OYOIKXDDLOHQJX-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: 431.51Molecular Weight (Monoisotopic): 431.1515AlogP: 2.68#Rotatable Bonds: 6Polar Surface Area: 81.29Molecular Species: NEUTRALHBA: 7HBD: 2#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 10.11CX Basic pKa: 0.26CX LogP: 3.03CX LogD: 3.03Aromatic Rings: 2Heavy Atoms: 30QED Weighted: 0.68Np Likeness Score: -1.54
References 1. PubChem BioAssay data set,
