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SID4244613 ID: ALA1442450
Chembl Id: CHEMBL1442450
PubChem CID: 3239187
Max Phase: Preclinical
Molecular Formula: C18H19N5O2S3
Molecular Weight: 433.58
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Cn1ccnc1SCC(=O)Nc1ccc2nc(SCC(=O)NC3CC3)sc2c1
Standard InChI: InChI=1S/C18H19N5O2S3/c1-23-7-6-19-17(23)26-9-15(24)21-12-4-5-13-14(8-12)28-18(22-13)27-10-16(25)20-11-2-3-11/h4-8,11H,2-3,9-10H2,1H3,(H,20,25)(H,21,24)
Standard InChI Key: JUDTVKIVKQBWIR-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: 433.58Molecular Weight (Monoisotopic): 433.0701AlogP: 3.13#Rotatable Bonds: 8Polar Surface Area: 88.91Molecular Species: NEUTRALHBA: 8HBD: 2#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 13.25CX Basic pKa: 4.97CX LogP: 2.49CX LogD: 2.49Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.53Np Likeness Score: -2.90
References 1. PubChem BioAssay data set,
