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ID: ALA1426354
Max Phase: Preclinical
Molecular Formula: C21H21NO5
Molecular Weight: 277.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CNCc2cccc3ccccc23)cc1.O=C(O)C(=O)O
Standard InChI: InChI=1S/C19H19NO.C2H2O4/c1-21-18-11-9-15(10-12-18)13-20-14-17-7-4-6-16-5-2-3-8-19(16)17;3-1(4)2(5)6/h2-12,20H,13-14H2,1H3;(H,3,4)(H,5,6)
Standard InChI Key: YGHWLVHQJXNFHZ-UHFFFAOYSA-N
Associated Targets(Human)
TRHR Tclin Thyrotropin-releasing hormone receptor (318 Activities)
GBA1 Tclin Beta-glucocerebrosidase (14647 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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HepG2 (196354 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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Associated Targets(non-human)
Plasmodium falciparum (966862 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: 277.37 | Molecular Weight (Monoisotopic): 277.1467 | AlogP: 4.14 | #Rotatable Bonds: 5 |
| Polar Surface Area: 21.26 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.72 | CX LogP: 4.09 | CX LogD: 2.75 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.76 | Np Likeness Score: -0.84 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):