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ID: ALA1711436
Max Phase: Preclinical
Molecular Formula: C22H27ClFN3O2S
Molecular Weight: 452.00
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(=O)(NC1CCCCC1N1CCN(c2ccccc2F)CC1)c1ccc(Cl)cc1
Standard InChI: InChI=1S/C22H27ClFN3O2S/c23-17-9-11-18(12-10-17)30(28,29)25-20-6-2-4-8-22(20)27-15-13-26(14-16-27)21-7-3-1-5-19(21)24/h1,3,5,7,9-12,20,22,25H,2,4,6,8,13-16H2
Standard InChI Key: FFNDTDNFSMPSTD-UHFFFAOYSA-N
Associated Targets(Human)
TRHR Tclin Thyrotropin-releasing hormone receptor (318 Activities)
KAT2A Tchem Histone acetyltransferase GCN5 (14285 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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CRHR2 Tchem Corticotropin-releasing factor receptor 2/Corticotropin-releasing factor-binding protein (4148 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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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 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
| 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: 452.00 | Molecular Weight (Monoisotopic): 451.1497 | AlogP: 3.89 | #Rotatable Bonds: 5 |
| Polar Surface Area: 52.65 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.62 | CX Basic pKa: 6.79 | CX LogP: 4.72 | CX LogD: 4.62 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.75 | Np Likeness Score: -1.54 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):