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SID24782293 ID: ALA1338876
Chembl Id: CHEMBL1338876
PubChem CID: 3212800
Max Phase: Preclinical
Molecular Formula: C20H22N4O3S
Molecular Weight: 398.49
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COCCN(C(=O)CCc1ccccc1OC)c1nnc(-c2cccnc2)s1
Standard InChI: InChI=1S/C20H22N4O3S/c1-26-13-12-24(18(25)10-9-15-6-3-4-8-17(15)27-2)20-23-22-19(28-20)16-7-5-11-21-14-16/h3-8,11,14H,9-10,12-13H2,1-2H3
Standard InChI Key: COGPVWKOSUTOHB-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: 398.49Molecular Weight (Monoisotopic): 398.1413AlogP: 3.22#Rotatable Bonds: 9Polar Surface Area: 77.44Molecular Species: NEUTRALHBA: 7HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 3.86CX LogP: 2.42CX LogD: 2.42Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.55Np Likeness Score: -1.73
References 1. PubChem BioAssay data set,
