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ID: ALA1348618
Max Phase: Preclinical
Molecular Formula: C16H11ClF3NO3
Molecular Weight: 357.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(N/C=C(/C(=O)c2ccco2)C(=O)C(F)(F)F)cc1Cl
Standard InChI: InChI=1S/C16H11ClF3NO3/c1-9-4-5-10(7-12(9)17)21-8-11(15(23)16(18,19)20)14(22)13-3-2-6-24-13/h2-8,21H,1H3/b11-8-
Standard InChI Key: PAAFKDORHSTSLE-FLIBITNWSA-N
Associated Targets(Human)
MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
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microRNA 21 (64692 Activities)
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MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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KPNB1 Tbio Importin subunit beta-1/Snurportin-1 (25097 Activities)
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RAN Tchem GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 (21853 Activities)
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FEN1 Tchem Flap endonuclease 1 (12055 Activities)
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HEK293 (82097 Activities)
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APOBEC3G Tchem DNA dC->dU-editing enzyme APOBEC-3G (12481 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
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NR1H2 Tchem LXR-beta (3841 Activities)
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Associated Targets(non-human)
Rorc Nuclear receptor ROR-gamma (89407 Activities)
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Plasmodium falciparum (966862 Activities)
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Luciferin 4-monooxygenase (66902 Activities)
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clpP ATP-dependent Clp protease proteolytic subunit (20705 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: 357.72 | Molecular Weight (Monoisotopic): 357.0380 | AlogP: 4.55 | #Rotatable Bonds: 5 |
| Polar Surface Area: 59.31 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.27 | CX Basic pKa: | CX LogP: 4.36 | CX LogD: 4.36 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.37 | Np Likeness Score: -1.59 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):