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ID: ALA1525745
Max Phase: Preclinical
Molecular Formula: C23H24FNO
Molecular Weight: 349.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(CCNCc2ccccc2)c2ccc(F)cc2)cc1
Standard InChI: InChI=1S/C23H24FNO/c1-26-22-13-9-20(10-14-22)23(19-7-11-21(24)12-8-19)15-16-25-17-18-5-3-2-4-6-18/h2-14,23,25H,15-17H2,1H3
Standard InChI Key: JKQHGOLFKHLBOU-UHFFFAOYSA-N
Associated Targets(Human)
MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
HepG2 (196354 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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HEK293 (82097 Activities)
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HSPA5 Tchem 78 kDa glucose-regulated protein (3319 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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CGA Tbio Glycoprotein hormones alpha chain (29278 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
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Associated Targets(non-human)
Hsf1 Heat shock factor protein 1 (5445 Activities)
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vpr Aberrant vpr protein (14595 Activities)
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Molecule Features
| 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 |
Drug Indications
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Mechanisms of Action
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Properties
| Molecular Weight: 349.45 | Molecular Weight (Monoisotopic): 349.1842 | AlogP: 5.15 | #Rotatable Bonds: 8 |
| Polar Surface Area: 21.26 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.71 | CX LogP: 5.40 | CX LogD: 3.13 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.57 | Np Likeness Score: -0.79 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):