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ID: ALA1302290
Max Phase: Preclinical
Molecular Formula: C14H19ClN2O4
Molecular Weight: 314.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)COC(=O)NCCOC(=O)Nc1cccc(Cl)c1
Standard InChI: InChI=1S/C14H19ClN2O4/c1-10(2)9-21-13(18)16-6-7-20-14(19)17-12-5-3-4-11(15)8-12/h3-5,8,10H,6-7,9H2,1-2H3,(H,16,18)(H,17,19)
Standard InChI Key: KKCXNJRGKOAZPQ-UHFFFAOYSA-N
Associated Targets(Human)
LMNA Tbio Prelamin-A/C (36751 Activities)
HTT Tchem Huntingtin (19182 Activities)
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TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)
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MAPK1 Tchem MAP kinase ERK2 (25055 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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GMNN Tbio Geminin (128009 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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CGA Tbio Glycoprotein hormones alpha chain (29278 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)
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Associated Targets(non-human)
NS1 Nonstructural protein 1 (33327 Activities)
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Rorc Nuclear receptor ROR-gamma (89407 Activities)
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Molecule Features
| Natural Product: Yes | 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: 314.77 | Molecular Weight (Monoisotopic): 314.1033 | AlogP: 3.27 | #Rotatable Bonds: 6 |
| Polar Surface Area: 76.66 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.87 | CX Basic pKa: | CX LogP: 3.32 | CX LogD: 3.32 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.79 | Np Likeness Score: -1.51 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):