| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5202438
Max Phase: Preclinical
Molecular Formula: C30H42N8O3
Molecular Weight: 562.72
Associated Items:
Representations
Canonical SMILES: CC(C)N(C[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O)C1CC(CCc2nc3cc(C(C)(C)C)ccc3[nH]2)C1
Standard InChI: InChI=1S/C30H42N8O3/c1-16(2)37(13-22-25(39)26(40)29(41-22)38-15-34-24-27(31)32-14-33-28(24)38)19-10-17(11-19)6-9-23-35-20-8-7-18(30(3,4)5)12-21(20)36-23/h7-8,12,14-17,19,22,25-26,29,39-40H,6,9-11,13H2,1-5H3,(H,35,36)(H2,31,32,33)/t17?,19?,22-,25-,26-,29-/m0/s1
Standard InChI Key: LXFOLMYKSYSZQS-JMYAXFFQSA-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: 562.72 | Molecular Weight (Monoisotopic): 562.3380 | AlogP: 3.32 | #Rotatable Bonds: 8 |
| Polar Surface Area: 151.23 | Molecular Species: BASE | HBA: 10 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.28 | CX Basic pKa: 9.05 | CX LogP: 3.31 | CX LogD: 1.61 |
| Aromatic Rings: 4 | Heavy Atoms: 41 | QED Weighted: 0.25 | Np Likeness Score: -0.18 |
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):