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ID: ALA1092816
Max Phase: Preclinical
Molecular Formula: C16H15NO4
Molecular Weight: 285.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)ON=C2C=C(C)C(=O)C(C)=C2)cc1
Standard InChI: InChI=1S/C16H15NO4/c1-10-8-13(9-11(2)15(10)18)17-21-16(19)12-4-6-14(20-3)7-5-12/h4-9H,1-3H3
Standard InChI Key: XPJOSLKXXOAVEN-UHFFFAOYSA-N
Associated Targets(Human)
Putative hydrolase RBBP9 66 Activities
Aldehyde dehydrogenase 1A1 77053 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Coagulation factor XII 1450 Activities
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Glucose-6-phosphate 1-dehydrogenase 778 Activities
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DNA dC->dU-editing enzyme APOBEC-3G 12481 Activities
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Geminin 128009 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Muscleblind-like protein 1 34431 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Associated Targets(non-human)
Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase 1761 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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 285.30 | Molecular Weight (Monoisotopic): 285.1001 | AlogP: 2.68 | #Rotatable Bonds: 3 |
| Polar Surface Area: 64.96 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.81 | CX LogP: 3.86 | CX LogD: 3.86 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.49 | Np Likeness Score: -0.14 |
References
| 1. Bachovchin DA, Wolfe MR, Masuda K, Brown SJ, Spicer TP, Fernandez-Vega V, Chase P, Hodder PS, Rosen H, Cravatt BF.. (2010) Oxime esters as selective, covalent inhibitors of the serine hydrolase retinoblastoma-binding protein 9 (RBBP9)., 20 (7): [PMID:20207142] [10.1016/j.bmcl.2010.02.011] |
| 2. PubChem BioAssay data set, |
| 3. PubChem BioAssay data set, |
Source
Source(2):