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ID: ALA5182454
Max Phase: Preclinical
Molecular Formula: C16H19NO4
Molecular Weight: 289.33
Associated Items:
Representations
Canonical SMILES: C=CC(=O)N1CCC(C(=O)O)(c2ccc(OC)cc2)CC1
Standard InChI: InChI=1S/C16H19NO4/c1-3-14(18)17-10-8-16(9-11-17,15(19)20)12-4-6-13(21-2)7-5-12/h3-7H,1,8-11H2,2H3,(H,19,20)
Standard InChI Key: WZFZVGUXQHXMTJ-UHFFFAOYSA-N
Associated Targets(Human)
KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)
KMT2D Tbio Histone-lysine N-methyltransferase MLL2 (15 Activities)
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TET1 Tbio Methylcytosine dioxygenase TET1 (33 Activities)
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TET3 Tbio Methylcytosine dioxygenase TET3 (11 Activities)
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KDM2A Tchem Lysine-specific demethylase 2A (198 Activities)
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KDM2B Tchem Lysine-specific demethylase 2B (347 Activities)
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CXXC4 Tbio CXXC-type zinc finger protein 4 (9 Activities)
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FBXL19 Tbio F-box/LRR-repeat protein 19 (9 Activities)
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CXXC5 Tbio CXXC-type zinc finger protein 5 (9 Activities)
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CXXC1 Tbio CXXC-type zinc finger protein 1 (9 Activities)
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DNMT1 Tclin DNA (cytosine-5)-methyltransferase 1 (978 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 289.33 | Molecular Weight (Monoisotopic): 289.1314 | AlogP: 1.83 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.84 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.15 | CX Basic pKa: | CX LogP: 1.78 | CX LogD: -1.29 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.86 | Np Likeness Score: -0.08 |
References
| 1. Kalmode HP, Podsiadly I, Kabra A, Boulton A, Reddy P, Gao Y, Li C, Bushweller JH.. (2022) Small-Molecule Inhibitors of the MLL1 CXXC Domain, an Epigenetic Reader of DNA Methylation., 13 (8.0): [PMID:35978680] [10.1021/acsmedchemlett.2c00198] |
Source
Source(1):