| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5205509
Max Phase: Preclinical
Molecular Formula: C19H32N8O5
Molecular Weight: 452.52
Associated Items:
Representations
Canonical SMILES: CN(C)CCCN(CC[C@H](N)C(=O)O)C[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C19H32N8O5/c1-25(2)5-3-6-26(7-4-11(20)19(30)31)8-12-14(28)15(29)18(32-12)27-10-24-13-16(21)22-9-23-17(13)27/h9-12,14-15,18,28-29H,3-8,20H2,1-2H3,(H,30,31)(H2,21,22,23)/t11-,12-,14-,15-,18-/m0/s1
Standard InChI Key: FYXRZDCUJHGULY-ACQZPUNLSA-N
Associated Targets(Human)
Histone-lysine N-methyltransferase SMYD3 260 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: 452.52 | Molecular Weight (Monoisotopic): 452.2496 | AlogP: -1.92 | #Rotatable Bonds: 11 |
| Polar Surface Area: 189.11 | Molecular Species: ZWITTERION | HBA: 12 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.63 | CX Basic pKa: 9.61 | CX LogP: -5.17 | CX LogD: -6.41 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.25 | Np Likeness Score: 0.45 |
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):