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SID26725064 ID: ALA1511042
Chembl Id: CHEMBL1511042
PubChem CID: 11949215
Max Phase: Preclinical
Molecular Formula: C32H28F3N3
Molecular Weight: 511.59
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: FC(F)(F)c1ccc(C2[C@H]3CN(Cc4cccnc4)[C@H](c4ccccc4)C34CC2(c2cccnc2)C4)cc1
Standard InChI: InChI=1S/C32H28F3N3/c33-32(34,35)25-12-10-23(11-13-25)28-27-19-38(18-22-6-4-14-36-16-22)29(24-7-2-1-3-8-24)31(27)20-30(28,21-31)26-9-5-15-37-17-26/h1-17,27-29H,18-21H2/t27-,28?,29-,30?,31?/m1/s1
Standard InChI Key: ALLKBIANVUTXDD-JWNZYNCUSA-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: 511.59Molecular Weight (Monoisotopic): 511.2235AlogP: 7.18#Rotatable Bonds: 5Polar Surface Area: 29.02Molecular Species: BASEHBA: 3HBD: ┄#RO5 Violations: 2HBA (Lipinski): 3HBD (Lipinski): ┄#RO5 Violations (Lipinski): 2CX Acidic pKa: ┄CX Basic pKa: 8.87CX LogP: 5.87CX LogD: 4.39Aromatic Rings: 4Heavy Atoms: 38QED Weighted: 0.28Np Likeness Score: -0.32
References 1. PubChem BioAssay data set, 2. PubChem BioAssay data set,