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ID: ALA1467262
Max Phase: Preclinical
Molecular Formula: C20H24ClNO2
Molecular Weight: 345.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(OCc2cccc(Cl)c2)c(C)cc1CN1CCOCC1
Standard InChI: InChI=1S/C20H24ClNO2/c1-15-11-20(24-14-17-4-3-5-19(21)12-17)16(2)10-18(15)13-22-6-8-23-9-7-22/h3-5,10-12H,6-9,13-14H2,1-2H3
Standard InChI Key: CUIUEXNTAMQGBK-UHFFFAOYSA-N
Associated Targets(Human)
RECQL Tbio ATP-dependent DNA helicase Q1 (5575 Activities)
HTT Tchem Huntingtin (19182 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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HEK293 (82097 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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Associated Targets(non-human)
NS1 Nonstructural protein 1 (33327 Activities)
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Plasmodium falciparum (966862 Activities)
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Luciferin 4-monooxygenase (66902 Activities)
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hsp-16.2 Heat shock protein Hsp-16.2 (213 Activities)
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skn-1 Protein skinhead-1 (1832 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: 345.87 | Molecular Weight (Monoisotopic): 345.1496 | AlogP: 4.37 | #Rotatable Bonds: 5 |
| Polar Surface Area: 21.70 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.88 | CX LogP: 4.89 | CX LogD: 4.78 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.80 | Np Likeness Score: -1.58 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):