| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4647309
Max Phase: Preclinical
Molecular Formula: C23H22N8O
Molecular Weight: 426.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(Cc1nc2ccccc2[nH]1)C(=O)CCc1cccc(-c2nc3c(N)ncnc3[nH]2)c1
Standard InChI: InChI=1S/C23H22N8O/c1-31(12-18-27-16-7-2-3-8-17(16)28-18)19(32)10-9-14-5-4-6-15(11-14)22-29-20-21(24)25-13-26-23(20)30-22/h2-8,11,13H,9-10,12H2,1H3,(H,27,28)(H3,24,25,26,29,30)
Standard InChI Key: MKLWACSBHIPNIV-UHFFFAOYSA-N
Associated Targets(Human)
DNA (cytosine-5)-methyltransferase 3B 150 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 426.48 | Molecular Weight (Monoisotopic): 426.1917 | AlogP: 3.07 | #Rotatable Bonds: 6 |
| Polar Surface Area: 129.47 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.31 | CX Basic pKa: 5.09 | CX LogP: 2.30 | CX LogD: 2.29 |
| Aromatic Rings: 5 | Heavy Atoms: 32 | QED Weighted: 0.38 | Np Likeness Score: -1.20 |
References
| 1. Newton AS, Faver JC, Micevic G, Muthusamy V, Kudalkar SN, Bertoletti N, Anderson KS, Bosenberg MW, Jorgensen WL.. (2020) Structure-Guided Identification of DNMT3B Inhibitors., 11 (5): [PMID:32435413] [10.1021/acsmedchemlett.0c00011] |
Source
Source(1):