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SID103075535 ID: ALA1873535
Chembl Id: CHEMBL1873535
PubChem CID: 49790572
Max Phase: Preclinical
Molecular Formula: C21H20N4OS
Molecular Weight: 376.49
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COc1cccc(CNc2nc(NCc3ccccc3)nc3ccsc23)c1
Standard InChI: InChI=1S/C21H20N4OS/c1-26-17-9-5-8-16(12-17)14-22-20-19-18(10-11-27-19)24-21(25-20)23-13-15-6-3-2-4-7-15/h2-12H,13-14H2,1H3,(H2,22,23,24,25)
Standard InChI Key: WSNJILXVODZQKS-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: 376.49Molecular Weight (Monoisotopic): 376.1358AlogP: 4.92#Rotatable Bonds: 7Polar Surface Area: 59.07Molecular Species: NEUTRALHBA: 6HBD: 2#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 5.87CX LogP: 4.82CX LogD: 4.81Aromatic Rings: 4Heavy Atoms: 27QED Weighted: 0.48Np Likeness Score: -1.54
References 1. PubChem BioAssay data set,
