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ID: ALA361511
Max Phase: Preclinical
Molecular Formula: C19H21NO2
Molecular Weight: 295.38
Molecule Type: Small molecule
Associated Items:
ID: ALA361511
Max Phase: Preclinical
Molecular Formula: C19H21NO2
Molecular Weight: 295.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)c1ccc(CC2CCc3cc(O)ccc3C2=O)cc1
Standard InChI: InChI=1S/C19H21NO2/c1-20(2)16-7-3-13(4-8-16)11-15-6-5-14-12-17(21)9-10-18(14)19(15)22/h3-4,7-10,12,15,21H,5-6,11H2,1-2H3
Standard InChI Key: BBZOYEHDIHOLNU-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: 295.38 | Molecular Weight (Monoisotopic): 295.1572 | AlogP: 3.45 | #Rotatable Bonds: 3 |
Polar Surface Area: 40.54 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
#RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 7.71 | CX Basic pKa: 4.92 | CX LogP: 4.21 | CX LogD: 4.03 |
Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.94 | Np Likeness Score: 0.45 |
1. Yee SW, Simons C.. (2004) Synthesis and CYP24 inhibitory activity of 2-substituted-3,4-dihydro-2H-naphthalen-1-one (tetralone) derivatives., 14 (22): [PMID:15482941] [10.1016/j.bmcl.2004.08.040] |
2. Yee SW, Jarno L, Gomaa MS, Elford C, Ooi LL, Coogan MP, McClelland R, Nicholson RI, Evans BA, Brancale A, Simons C.. (2005) Novel tetralone-derived retinoic acid metabolism blocking agents: synthesis and in vitro evaluation with liver microsomal and MCF-7 CYP26A1 cell assays., 48 (23): [PMID:16279770] [10.1021/jm0501681] |
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