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ID: ALA5181110
Max Phase: Preclinical
Molecular Formula: C17H21N5O2
Molecular Weight: 327.39
Associated Items:
Representations
Canonical SMILES: C=CC(=O)N1CCC(c2cccc(OCC)c2)(c2nnn[nH]2)CC1
Standard InChI: InChI=1S/C17H21N5O2/c1-3-15(23)22-10-8-17(9-11-22,16-18-20-21-19-16)13-6-5-7-14(12-13)24-4-2/h3,5-7,12H,1,4,8-11H2,2H3,(H,18,19,20,21)
Standard InChI Key: BHOBOJXXQSPCML-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: 327.39 | Molecular Weight (Monoisotopic): 327.1695 | AlogP: 1.69 | #Rotatable Bonds: 5 |
| Polar Surface Area: 84.00 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.20 | CX Basic pKa: | CX LogP: 1.71 | CX LogD: 0.11 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.84 | Np Likeness Score: -0.83 |
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):