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SID24804675 ID: ALA1426129
Chembl Id: CHEMBL1426129
PubChem CID: 2984072
Max Phase: Preclinical
Molecular Formula: C21H18N2O5S
Molecular Weight: 410.45
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COc1cc(NC(=O)c2ccc3c(c2)OCCO3)ccc1NC(=O)c1cccs1
Standard InChI: InChI=1S/C21H18N2O5S/c1-26-17-12-14(5-6-15(17)23-21(25)19-3-2-10-29-19)22-20(24)13-4-7-16-18(11-13)28-9-8-27-16/h2-7,10-12H,8-9H2,1H3,(H,22,24)(H,23,25)
Standard InChI Key: SGEQSEZIVYTBEV-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: 410.45Molecular Weight (Monoisotopic): 410.0936AlogP: 4.03#Rotatable Bonds: 5Polar Surface Area: 85.89Molecular Species: NEUTRALHBA: 6HBD: 2#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 3.43CX LogD: 3.43Aromatic Rings: 3Heavy Atoms: 29QED Weighted: 0.66Np Likeness Score: -1.88
References 1. PubChem BioAssay data set,
