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ID: ALA4513619
Max Phase: Preclinical
Molecular Formula: C19H18BrN3O
Molecular Weight: 384.28
Molecule Type: Unknown
Associated Items:
Representations Canonical SMILES: N#Cc1c(Br)cccc1NC(=O)CCN1CCc2ccccc2C1
Standard InChI: InChI=1S/C19H18BrN3O/c20-17-6-3-7-18(16(17)12-21)22-19(24)9-11-23-10-8-14-4-1-2-5-15(14)13-23/h1-7H,8-11,13H2,(H,22,24)
Standard InChI Key: RFPVZTZIBYRPGW-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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
Properties Molecular Weight: 384.28Molecular Weight (Monoisotopic): 383.0633AlogP: 3.71#Rotatable Bonds: 4Polar Surface Area: 56.13Molecular Species: NEUTRALHBA: 3HBD: 1#RO5 Violations: 0HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): 0CX Acidic pKa: 12.42CX Basic pKa: 8.42CX LogP: 3.73CX LogD: 2.67Aromatic Rings: 2Heavy Atoms: 24QED Weighted: 0.87Np Likeness Score: -1.65
References 1. Zhu K, Song JL, Tao HR, Cheng ZQ, Jiang CS, Zhang H.. (2018) Discovery of new potent protein arginine methyltransferase 5 (PRMT5) inhibitors by assembly of key pharmacophores from known inhibitors., 28 (23-24): [PMID:30366617 ] [10.1016/j.bmcl.2018.10.026 ]
