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ID: ALA1092114
Max Phase: Preclinical
Molecular Formula: C13H12N2O3S
Molecular Weight: 276.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)O/N=C(\C)c2nccs2)cc1
Standard InChI: InChI=1S/C13H12N2O3S/c1-9(12-14-7-8-19-12)15-18-13(16)10-3-5-11(17-2)6-4-10/h3-8H,1-2H3/b15-9+
Standard InChI Key: LZDAJNLKAUTBLD-OQLLNIDSSA-N
Associated Targets(Human)
Putative hydrolase RBBP9 66 Activities
Histone-lysine N-methyltransferase MLL 17327 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Lethal(3)malignant brain tumor-like protein 1 14536 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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DNA polymerase iota 116820 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Parathyroid hormone receptor 47172 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Associated Targets(non-human)
Pyruvate kinase 6726 Activities
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Luciferase 1637 Activities
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Nonstructural protein 1 33327 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Phosphoglycerate kinase, glycosomal 2184 Activities
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Putative uncharacterized protein 6616 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: 276.32 | Molecular Weight (Monoisotopic): 276.0569 | AlogP: 2.73 | #Rotatable Bonds: 4 |
| Polar Surface Area: 60.78 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.48 | CX LogP: 2.62 | CX LogD: 2.62 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.49 | Np Likeness Score: -0.97 |
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):