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ID: ALA1484463
Max Phase: Preclinical
Molecular Formula: C18H31ClN2O
Molecular Weight: 290.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)CC(=O)Nc1c(C)cc(C(C)(C)C)cc1C.Cl
Standard InChI: InChI=1S/C18H30N2O.ClH/c1-8-20(9-2)12-16(21)19-17-13(3)10-15(11-14(17)4)18(5,6)7;/h10-11H,8-9,12H2,1-7H3,(H,19,21);1H
Standard InChI Key: WTZNPTJWIGCIQC-UHFFFAOYSA-N
Associated Targets(Human)
microRNA 21 (64692 Activities)
RAB9A Tbio Ras-related protein Rab-9A (22488 Activities)
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TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)
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HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)
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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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Associated Targets(non-human)
FTL Ferritin light chain (43324 Activities)
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ampC Beta-lactamase AmpC (62480 Activities)
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Plasmodium falciparum (966862 Activities)
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vpr 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: 290.45 | Molecular Weight (Monoisotopic): 290.2358 | AlogP: 3.88 | #Rotatable Bonds: 5 |
| Polar Surface Area: 32.34 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.77 | CX LogP: 4.39 | CX LogD: 3.86 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.89 | Np Likeness Score: -1.50 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):