| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3759075
Max Phase: Preclinical
Molecular Formula: C17H22N4O2
Molecular Weight: 314.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(NC(=O)Nc2cc(C)nn2C2CCCC2)c1
Standard InChI: InChI=1S/C17H22N4O2/c1-12-10-16(21(20-12)14-7-3-4-8-14)19-17(22)18-13-6-5-9-15(11-13)23-2/h5-6,9-11,14H,3-4,7-8H2,1-2H3,(H2,18,19,22)
Standard InChI Key: SWCKLSIMOFZNEO-UHFFFAOYSA-N
Associated Targets(Human)
SUMO-activating enzyme subunit 1 97 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: 314.39 | Molecular Weight (Monoisotopic): 314.1743 | AlogP: 3.96 | #Rotatable Bonds: 4 |
| Polar Surface Area: 68.18 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.34 | CX Basic pKa: 2.70 | CX LogP: 2.96 | CX LogD: 2.96 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.90 | Np Likeness Score: -2.04 |
References
| 1. Kumar A, Ito A, Hirohama M, Yoshida M, Zhang KY.. (2016) Identification of new SUMO activating enzyme 1 inhibitors using virtual screening and scaffold hopping., 26 (4): [PMID:26810265] [10.1016/j.bmcl.2016.01.030] |
Source
Source(1):