| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3358018
Max Phase: Preclinical
Molecular Formula: C25H23Cl2N3O
Molecular Weight: 452.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OC(CNCCc1c[nH]c2ccccc12)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21
Standard InChI: InChI=1S/C25H23Cl2N3O/c26-17-5-7-24-21(11-17)22-12-18(27)6-8-25(22)30(24)15-19(31)14-28-10-9-16-13-29-23-4-2-1-3-20(16)23/h1-8,11-13,19,28-29,31H,9-10,14-15H2
Standard InChI Key: BBTFHKNAZNYZNG-UHFFFAOYSA-N
Associated Targets(non-human)
DNA (cytosine-5)-methyltransferase 1 38 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 452.39 | Molecular Weight (Monoisotopic): 451.1218 | AlogP: 5.78 | #Rotatable Bonds: 7 |
| Polar Surface Area: 52.98 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.78 | CX LogP: 5.64 | CX LogD: 3.31 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.27 | Np Likeness Score: -0.70 |
References
| 1. Chen S, Wang Y, Zhou W, Li S, Peng J, Shi Z, Hu J, Liu YC, Ding H, Lin Y, Li L, Cheng S, Liu J, Lu T, Jiang H, Liu B, Zheng M, Luo C.. (2014) Identifying novel selective non-nucleoside DNA methyltransferase 1 inhibitors through docking-based virtual screening., 57 (21): [PMID:25333769] [10.1021/jm501134e] |
Source
Source(1):