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ID: ALA1877591
Max Phase: Preclinical
Molecular Formula: C22H21NO2
Molecular Weight: 331.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OCCN(CCO)c1cc2c3ccccc3ccc2c2ccccc12
Standard InChI: InChI=1S/C22H21NO2/c24-13-11-23(12-14-25)22-15-21-17-6-2-1-5-16(17)9-10-19(21)18-7-3-4-8-20(18)22/h1-10,15,24-25H,11-14H2
Standard InChI Key: BTNXMDVSFARFLG-UHFFFAOYSA-N
Associated Targets(Human)
Flap endonuclease 1 12055 Activities
DNA polymerase iota 116820 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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HEK293 82097 Activities
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Geminin 128009 Activities
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Sphingomyelin phosphodiesterase 13561 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Werner syndrome ATP-dependent helicase 8824 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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TAR DNA-binding protein 43 40113 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Associated Targets(non-human)
HSP40, subfamily A, putative 505 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Aberrant vpr protein 14595 Activities
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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
| 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: 331.42 | Molecular Weight (Monoisotopic): 331.1572 | AlogP: 3.94 | #Rotatable Bonds: 5 |
| Polar Surface Area: 43.70 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.22 | CX LogP: 3.67 | CX LogD: 3.67 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.54 | Np Likeness Score: -0.31 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):