| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4779145
Max Phase: Preclinical
Molecular Formula: C21H29N5O3
Molecular Weight: 399.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=CC(=O)NCCCN(C)c1nc(N2CCCC2)nc2cc(OC)c(OC)cc12
Standard InChI: InChI=1S/C21H29N5O3/c1-5-19(27)22-9-8-10-25(2)20-15-13-17(28-3)18(29-4)14-16(15)23-21(24-20)26-11-6-7-12-26/h5,13-14H,1,6-12H2,2-4H3,(H,22,27)
Standard InChI Key: WUZFQNXZQWIQMR-UHFFFAOYSA-N
Associated Targets(Human)
N-lysine methyltransferase SETD8 202 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: 399.50 | Molecular Weight (Monoisotopic): 399.2270 | AlogP: 2.38 | #Rotatable Bonds: 9 |
| Polar Surface Area: 79.82 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.04 | CX LogP: 2.84 | CX LogD: 2.69 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.51 | Np Likeness Score: -1.00 |
References
| 1. Butler KV,Ma A,Yu W,Li F,Tempel W,Babault N,Pittella-Silva F,Shao J,Wang J,Luo M,Vedadi M,Brown PJ,Arrowsmith CH,Jin J. (2016) Structure-Based Design of a Covalent Inhibitor of the SET Domain-Containing Protein 8 (SETD8) Lysine Methyltransferase., 59 (21): [PMID:27804297] [10.1021/acs.jmedchem.6b01244] |
Source
Source(1):