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SID4246749 ID: ALA1539134
Chembl Id: CHEMBL1539134
PubChem CID: 3241050
Max Phase: Preclinical
Molecular Formula: C20H21ClFN5O2S
Molecular Weight: 449.94
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Cc1nc2nc(SCC(=O)N3CCOCC3)nn2c(C)c1Cc1c(F)cccc1Cl
Standard InChI: InChI=1S/C20H21ClFN5O2S/c1-12-14(10-15-16(21)4-3-5-17(15)22)13(2)27-19(23-12)24-20(25-27)30-11-18(28)26-6-8-29-9-7-26/h3-5H,6-11H2,1-2H3
Standard InChI Key: IAQNDHNUGXBPNG-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: 449.94Molecular Weight (Monoisotopic): 449.1089AlogP: 3.08#Rotatable Bonds: 5Polar Surface Area: 72.62Molecular Species: NEUTRALHBA: 7HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 3.28CX LogD: 3.28Aromatic Rings: 3Heavy Atoms: 30QED Weighted: 0.56Np Likeness Score: -2.65
References 1. PubChem BioAssay data set, 2. PubChem BioAssay data set,
