| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4647636
Max Phase: Preclinical
Molecular Formula: C25H23N5O
Molecular Weight: 409.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(Cc1ccc2cn[nH]c2c1)C(=O)CCc1cccc(-c2nc3ccccc3[nH]2)c1
Standard InChI: InChI=1S/C25H23N5O/c1-30(16-18-9-11-20-15-26-29-23(20)14-18)24(31)12-10-17-5-4-6-19(13-17)25-27-21-7-2-3-8-22(21)28-25/h2-9,11,13-15H,10,12,16H2,1H3,(H,26,29)(H,27,28)
Standard InChI Key: IIBRMXORPQTDOS-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: 409.49 | Molecular Weight (Monoisotopic): 409.1903 | AlogP: 4.70 | #Rotatable Bonds: 6 |
| Polar Surface Area: 77.67 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.38 | CX Basic pKa: 5.14 | CX LogP: 4.05 | CX LogD: 4.05 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.43 | Np Likeness Score: -1.52 |
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):