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SID22414193 ID: ALA1336307
Chembl Id: CHEMBL1336307
PubChem CID: 999008
Max Phase: Preclinical
Molecular Formula: C18H15F4N5O
Molecular Weight: 393.34
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCn1cc(/C=C/C(=O)Nc2ccn(Cc3c(F)c(F)cc(F)c3F)n2)cn1
Standard InChI: InChI=1S/C18H15F4N5O/c1-2-26-9-11(8-23-26)3-4-16(28)24-15-5-6-27(25-15)10-12-17(21)13(19)7-14(20)18(12)22/h3-9H,2,10H2,1H3,(H,24,25,28)/b4-3+
Standard InChI Key: XVGNTEMJJLVICT-ONEGZZNKSA-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: 393.34Molecular Weight (Monoisotopic): 393.1213AlogP: 3.36#Rotatable Bonds: 6Polar Surface Area: 64.74Molecular Species: NEUTRALHBA: 5HBD: 1#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 11.48CX Basic pKa: 1.90CX LogP: 3.67CX LogD: 3.67Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.40Np Likeness Score: -2.01
References 1. PubChem BioAssay data set,
