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ID: ALA1408792
Max Phase: Preclinical
Molecular Formula: C14H17NO5
Molecular Weight: 279.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)/C(=C/C1=C/C(=C/N(C)C)C(=O)O1)C(C)=O
Standard InChI: InChI=1S/C14H17NO5/c1-5-19-14(18)12(9(2)16)7-11-6-10(8-15(3)4)13(17)20-11/h6-8H,5H2,1-4H3/b10-8-,12-7+
Standard InChI Key: KWRXRTMQQARFPI-GJIIZVESSA-N
Associated Targets(Human)
Ubiquitin carboxyl-terminal hydrolase 2 8818 Activities
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Histone-lysine N-methyltransferase MLL 17327 Activities
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Microtubule-associated protein tau 95507 Activities
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Insulin-degrading enzyme 806 Activities
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Tumor susceptibility gene 101 protein 2874 Activities
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Troponin, cardiac muscle 276 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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DNA dC->dU-editing enzyme APOBEC-3F 14861 Activities
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Geminin 128009 Activities
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DNA dC->dU-editing enzyme APOBEC-3G 12481 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Rap guanine nucleotide exchange factor 4 11476 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Muscleblind-like protein 1 34431 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Associated Targets(non-human)
Thioredoxin glutathione reductase 28579 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
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
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Properties
| Molecular Weight: 279.29 | Molecular Weight (Monoisotopic): 279.1107 | AlogP: 0.95 | #Rotatable Bonds: 5 |
| Polar Surface Area: 72.91 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.96 | CX LogD: 0.96 |
| Aromatic Rings: 0 | Heavy Atoms: 20 | QED Weighted: 0.32 | Np Likeness Score: -0.04 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):