| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5286034
Max Phase: Preclinical
Molecular Formula: C32H42N6O3
Molecular Weight: 558.73
Associated Items:
Representations
Canonical SMILES: CC1(C)CCN(Cc2ccc(C(=O)NC[C@@]3(O)CCCN(c4cc(NCc5ccccc5)ncn4)C3)c(O)c2)CC1
Standard InChI: InChI=1S/C32H42N6O3/c1-31(2)12-15-37(16-13-31)20-25-9-10-26(27(39)17-25)30(40)34-21-32(41)11-6-14-38(22-32)29-18-28(35-23-36-29)33-19-24-7-4-3-5-8-24/h3-5,7-10,17-18,23,39,41H,6,11-16,19-22H2,1-2H3,(H,34,40)(H,33,35,36)/t32-/m0/s1
Standard InChI Key: PWYRDVXYAOGDNK-YTTGMZPUSA-N
Associated Targets(Human)
N6-adenosine-methyltransferase catalytic subunit 617 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: 558.73 | Molecular Weight (Monoisotopic): 558.3318 | AlogP: 4.18 | #Rotatable Bonds: 9 |
| Polar Surface Area: 113.85 | Molecular Species: BASE | HBA: 8 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.59 | CX Basic pKa: 9.10 | CX LogP: 3.80 | CX LogD: 3.50 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.31 | Np Likeness Score: -0.86 |
References
| 1. Xu P, Ge R.. (2022) Roles and drug development of METTL3 (methyltransferase-like 3) in anti-tumor therapy., 230 [PMID:35063732] [10.1016/j.ejmech.2022.114118] |
Source
Source(1):