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ID: ALA1428225
Max Phase: Preclinical
Molecular Formula: C18H16ClN3O4
Molecular Weight: 373.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(Oc1ccc(Cl)cc1)C(=O)OCn1nnc2ccccc2c1=O
Standard InChI: InChI=1S/C18H16ClN3O4/c1-18(2,26-13-9-7-12(19)8-10-13)17(24)25-11-22-16(23)14-5-3-4-6-15(14)20-21-22/h3-10H,11H2,1-2H3
Standard InChI Key: KFUFEUDBFOEKEN-UHFFFAOYSA-N
Associated Targets(Human)
ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
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HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
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RAPGEF4 Tchem Rap guanine nucleotide exchange factor 4 (11476 Activities)
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Associated Targets(non-human)
Rorc Nuclear receptor ROR-gamma (89407 Activities)
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Impa1 Inositol monophosphatase 1 (16203 Activities)
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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
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Mechanisms of Action
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Properties
| Molecular Weight: 373.80 | Molecular Weight (Monoisotopic): 373.0829 | AlogP: 2.80 | #Rotatable Bonds: 5 |
| Polar Surface Area: 83.31 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.00 | CX LogD: 5.00 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.64 | Np Likeness Score: -1.38 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):