| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4647360
Max Phase: Preclinical
Molecular Formula: C21H21N7O
Molecular Weight: 387.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(Cc1cccnc1)C(=O)CCc1cccc(-c2nc3c(N)ncnc3[nH]2)c1
Standard InChI: InChI=1S/C21H21N7O/c1-28(12-15-5-3-9-23-11-15)17(29)8-7-14-4-2-6-16(10-14)20-26-18-19(22)24-13-25-21(18)27-20/h2-6,9-11,13H,7-8,12H2,1H3,(H3,22,24,25,26,27)
Standard InChI Key: BDFDLLCOQMCPIS-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: 387.45 | Molecular Weight (Monoisotopic): 387.1808 | AlogP: 2.59 | #Rotatable Bonds: 6 |
| Polar Surface Area: 113.68 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.31 | CX Basic pKa: 4.98 | CX LogP: 1.72 | CX LogD: 1.71 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.53 | Np Likeness Score: -1.17 |
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):