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SID24835812 ID: ALA3196679
Chembl Id: CHEMBL3196679
PubChem CID: 135519966
Max Phase: Preclinical
Molecular Formula: C20H21N5O4S
Molecular Weight: 427.49
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COc1cc(/C=N/NC(=O)c2ccc(CSc3nncn3C)cc2)cc(OC)c1O
Standard InChI: InChI=1S/C20H21N5O4S/c1-25-12-22-24-20(25)30-11-13-4-6-15(7-5-13)19(27)23-21-10-14-8-16(28-2)18(26)17(9-14)29-3/h4-10,12,26H,11H2,1-3H3,(H,23,27)/b21-10+
Standard InChI Key: LOKRJGKVCJCDAV-UFFVCSGVSA-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: 427.49Molecular Weight (Monoisotopic): 427.1314AlogP: 2.59#Rotatable Bonds: 8Polar Surface Area: 110.86Molecular Species: NEUTRALHBA: 9HBD: 2#RO5 Violations: ┄HBA (Lipinski): 9HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 9.01CX Basic pKa: 1.85CX LogP: 2.42CX LogD: 2.41Aromatic Rings: 3Heavy Atoms: 30QED Weighted: 0.32Np Likeness Score: -1.82
References 1. PubChem BioAssay data set,
