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ID: ALA3740764
Chembl Id: CHEMBL3740764
PubChem CID: 127037741
Max Phase: Preclinical
Molecular Formula: C30H33F2N3O
Molecular Weight: 489.61
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: FCCOc1ccc(N2CCN(CCCCc3cn(-c4ccc(F)cc4)c4ccccc34)CC2)cc1
Standard InChI: InChI=1S/C30H33F2N3O/c31-16-22-36-28-14-12-26(13-15-28)34-20-18-33(19-21-34)17-4-3-5-24-23-35(27-10-8-25(32)9-11-27)30-7-2-1-6-29(24)30/h1-2,6-15,23H,3-5,16-22H2
Standard InChI Key: CUGBMWUBDOWSGC-UHFFFAOYSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
Molecular Weight: 489.61 | Molecular Weight (Monoisotopic): 489.2592 | AlogP: 6.26 | #Rotatable Bonds: 10 |
Polar Surface Area: 20.64 | Molecular Species: BASE | HBA: 4 | HBD: ┄ |
#RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: ┄ | CX Basic pKa: 8.59 | CX LogP: 7.00 | CX LogD: 5.78 |
Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.25 | Np Likeness Score: -1.22 |
1. Xie F, Kniess T, Neuber C, Deuther-Conrad W, Mamat C, Lieberman BP, Liu B, Mach RH, Brust P, Steinbach J, Pietzsch J, Jia H. (2015) Novel indole-based sigma-2 receptor ligands: synthesis, structureaffinity relationship and antiproliferative activity, 6 (6): [10.1039/C5MD00079C] |
Source(1):