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ID: ALA5184605
Max Phase: Preclinical
Molecular Formula: C15H23N7O5
Molecular Weight: 381.39
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1ncn2[C@H]1O[C@@H](C[C@H](N)CC[C@H](N)C(=O)O)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C15H23N7O5/c16-6(1-2-7(17)15(25)26)3-8-10(23)11(24)14(27-8)22-5-21-9-12(18)19-4-20-13(9)22/h4-8,10-11,14,23-24H,1-3,16-17H2,(H,25,26)(H2,18,19,20)/t6-,7+,8+,10+,11+,14+/m1/s1
Standard InChI Key: LMXOHSDXUQEUSF-GCRRMORUSA-N
Associated Targets(Human)
Histone-lysine N-methyltransferase SETD7 390 Activities
Histone-lysine N-methyltransferase, H3 lysine-9 specific 5 407 Activities
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Histone-lysine N-methyltransferase, H3 lysine-79 specific 648 Activities
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Molecule Features
| Natural Product: Yes | 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: 381.39 | Molecular Weight (Monoisotopic): 381.1761 | AlogP: -2.06 | #Rotatable Bonds: 7 |
| Polar Surface Area: 208.65 | Molecular Species: ZWITTERION | HBA: 11 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.64 | CX Basic pKa: 10.07 | CX LogP: -5.14 | CX LogD: -6.85 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.31 | Np Likeness Score: 1.25 |
References
| 1. Talukdar A, Mukherjee A, Bhattacharya D.. (2022) Fascinating Transformation of SAM-Competitive Protein Methyltransferase Inhibitors from Nucleoside Analogues to Non-Nucleoside Analogues., 65 (3.0): [PMID:35014841] [10.1021/acs.jmedchem.1c01208] |
Source
Source(1):