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ID: ALA1731901
Max Phase: Preclinical
Molecular Formula: C13H9ClO3
Molecular Weight: 248.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(C=Cc1ccco1)c1cc(Cl)ccc1O
Standard InChI: InChI=1S/C13H9ClO3/c14-9-3-5-12(15)11(8-9)13(16)6-4-10-2-1-7-17-10/h1-8,15H
Standard InChI Key: WUUQATKGYNLGLM-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific demethylase 4A 52245 Activities
Vitamin D receptor 26531 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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Chromobox protein homolog 1 92434 Activities
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DNA polymerase eta 21678 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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HEK293 82097 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
PvdQ 215 Activities
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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
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 248.66 | Molecular Weight (Monoisotopic): 248.0240 | AlogP: 3.53 | #Rotatable Bonds: 3 |
| Polar Surface Area: 50.44 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.65 | CX Basic pKa: | CX LogP: 3.90 | CX LogD: 3.10 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.67 | Np Likeness Score: -0.57 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):