| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5201124
Max Phase: Preclinical
Molecular Formula: C18H28IN7O5
Molecular Weight: 549.37
Associated Items:
Representations
Canonical SMILES: CNc1ncnc2c1ncn2[C@H]1O[C@@H](CN(CCI)CCC[C@H](N)C(=O)O)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C18H28IN7O5/c1-21-15-12-16(23-8-22-15)26(9-24-12)17-14(28)13(27)11(31-17)7-25(6-4-19)5-2-3-10(20)18(29)30/h8-11,13-14,17,27-28H,2-7,20H2,1H3,(H,29,30)(H,21,22,23)/t10-,11-,13-,14-,17-/m0/s1
Standard InChI Key: NJFZSFILXMRKRL-VGIVHPTCSA-N
Associated Targets(Human)
Histone-lysine N-methyltransferase, H3 lysine-79 specific 648 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 549.37 | Molecular Weight (Monoisotopic): 549.1197 | AlogP: -0.58 | #Rotatable Bonds: 11 |
| Polar Surface Area: 171.88 | Molecular Species: ZWITTERION | HBA: 11 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 1.58 | CX Basic pKa: 9.52 | CX LogP: -2.83 | CX LogD: -2.97 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.18 | Np Likeness Score: 0.52 |
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):