| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3622266
Max Phase: Preclinical
Molecular Formula: C21H31N5O2
Molecular Weight: 385.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2nc(N3CCCC3)nc(N[C@H]3CC[C@H](CN)CC3)c2cc1OC
Standard InChI: InChI=1S/C21H31N5O2/c1-27-18-11-16-17(12-19(18)28-2)24-21(26-9-3-4-10-26)25-20(16)23-15-7-5-14(13-22)6-8-15/h11-12,14-15H,3-10,13,22H2,1-2H3,(H,23,24,25)/t14-,15-
Standard InChI Key: PIXQYZCAGSVWNU-SHTZXODSSA-N
Associated Targets(Human)
KMT5A Tchem N-lysine methyltransferase SETD8 (202 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: 385.51 | Molecular Weight (Monoisotopic): 385.2478 | AlogP: 3.18 | #Rotatable Bonds: 6 |
| Polar Surface Area: 85.53 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.22 | CX LogP: 2.99 | CX LogD: 0.20 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.79 | Np Likeness Score: -0.94 |
References
| 1. Ma A, Yu W, Xiong Y, Butler KV, Brown PJ, Jin J.. (2014) Structure-activity relationship studies of SETD8 inhibitors., 5 (12): [PMID:25554733] [10.1039/c4md00317a] |
Source
Source(1):