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ID: ALA3127018
Max Phase: Preclinical
Molecular Formula: C27H27NO6
Molecular Weight: 461.51
Molecule Type: Small molecule
Associated Items:
ID: ALA3127018
Max Phase: Preclinical
Molecular Formula: C27H27NO6
Molecular Weight: 461.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccccc1CN(C)CCCOc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1
Standard InChI: InChI=1S/C27H27NO6/c1-28(16-19-6-3-4-7-24(19)32-2)12-5-13-33-21-14-23(30)26-25(15-21)34-17-22(27(26)31)18-8-10-20(29)11-9-18/h3-4,6-11,14-15,17,29-30H,5,12-13,16H2,1-2H3
Standard InChI Key: LIQSIRIUUVJETM-UHFFFAOYSA-N
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 461.51 | Molecular Weight (Monoisotopic): 461.1838 | AlogP: 4.78 | #Rotatable Bonds: 9 |
Polar Surface Area: 92.37 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 7.09 | CX Basic pKa: 7.69 | CX LogP: 4.12 | CX LogD: 4.21 |
Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.35 | Np Likeness Score: 0.10 |
1. Qiang X, Sang Z, Yuan W, Li Y, Liu Q, Bai P, Shi Y, Ang W, Tan Z, Deng Y.. (2014) Design, synthesis and evaluation of genistein-O-alkylbenzylamines as potential multifunctional agents for the treatment of Alzheimer's disease., 76 [PMID:24589487] [10.1016/j.ejmech.2014.02.045] |
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