| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5188291
Max Phase: Preclinical
Molecular Formula: C28H40BrN7O4
Molecular Weight: 618.58
Associated Items:
Representations
Canonical SMILES: CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@@H]1O[C@H](n2cc(Br)c3c(N)ncnc32)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C28H40BrN7O4/c1-16(2)35(12-6-11-31-27(39)34-18-9-7-17(8-10-18)28(3,4)5)14-20-22(37)23(38)26(40-20)36-13-19(29)21-24(30)32-15-33-25(21)36/h7-10,13,15-16,20,22-23,26,37-38H,6,11-12,14H2,1-5H3,(H2,30,32,33)(H2,31,34,39)/t20-,22-,23-,26-/m0/s1
Standard InChI Key: IQCKJUKAQJINMK-SZBRSHHCSA-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: 618.58 | Molecular Weight (Monoisotopic): 617.2325 | AlogP: 3.61 | #Rotatable Bonds: 9 |
| Polar Surface Area: 150.79 | Molecular Species: BASE | HBA: 9 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.45 | CX Basic pKa: 8.63 | CX LogP: 3.51 | CX LogD: 2.24 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.23 | Np Likeness Score: -0.70 |
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):