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ID: ALA1311451
Max Phase: Preclinical
Molecular Formula: C21H28ClFN2O
Molecular Weight: 342.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN1CCCC1CNCc1ccccc1OCc1ccc(F)cc1.Cl
Standard InChI: InChI=1S/C21H27FN2O.ClH/c1-2-24-13-5-7-20(24)15-23-14-18-6-3-4-8-21(18)25-16-17-9-11-19(22)12-10-17;/h3-4,6,8-12,20,23H,2,5,7,13-16H2,1H3;1H
Standard InChI Key: FSIBSJDCMPEBNN-UHFFFAOYSA-N
Associated Targets(Human)
LMNA Tbio Prelamin-A/C (36751 Activities)
EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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HSPA5 Tchem 78 kDa glucose-regulated protein (3319 Activities)
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RGS4 Tchem Regulator of G-protein signaling 4 (13867 Activities)
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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CGA Tbio Glycoprotein hormones alpha chain (29278 Activities)
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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 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: 342.46 | Molecular Weight (Monoisotopic): 342.2107 | AlogP: 3.98 | #Rotatable Bonds: 8 |
| Polar Surface Area: 24.50 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.99 | CX LogP: 4.08 | CX LogD: 2.49 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.79 | Np Likeness Score: -1.23 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):