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SID24417036 ID: ALA1602585
Chembl Id: CHEMBL1602585
PubChem CID: 16034721
Max Phase: Preclinical
Molecular Formula: C24H19N5O2S
Molecular Weight: 441.52
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Cc1ccccc1Nc1nn2c(=O)c3ccc(C(=O)NCc4ccccc4)cc3nc2s1
Standard InChI: InChI=1S/C24H19N5O2S/c1-15-7-5-6-10-19(15)26-23-28-29-22(31)18-12-11-17(13-20(18)27-24(29)32-23)21(30)25-14-16-8-3-2-4-9-16/h2-13H,14H2,1H3,(H,25,30)(H,26,28)
Standard InChI Key: OCRTYPSBVPCDEI-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: 441.52Molecular Weight (Monoisotopic): 441.1259AlogP: 4.29#Rotatable Bonds: 5Polar Surface Area: 88.39Molecular Species: NEUTRALHBA: 7HBD: 2#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 13.80CX Basic pKa: ┄CX LogP: 5.27CX LogD: 5.27Aromatic Rings: 5Heavy Atoms: 32QED Weighted: 0.42Np Likeness Score: -1.97
References 1. PubChem BioAssay data set,
