| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3759613
Max Phase: Preclinical
Molecular Formula: C26H28N6O2
Molecular Weight: 456.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1cc(=O)[nH]c(-n2nc(-c3ccccc3)cc2NC(=O)Nc2ccc(C(C)(C)C)cc2)n1
Standard InChI: InChI=1S/C26H28N6O2/c1-5-19-15-23(33)30-24(27-19)32-22(16-21(31-32)17-9-7-6-8-10-17)29-25(34)28-20-13-11-18(12-14-20)26(2,3)4/h6-16H,5H2,1-4H3,(H,27,30,33)(H2,28,29,34)
Standard InChI Key: LZLBEEITDGAXLM-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: 456.55 | Molecular Weight (Monoisotopic): 456.2274 | AlogP: 5.13 | #Rotatable Bonds: 5 |
| Polar Surface Area: 104.70 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.46 | CX Basic pKa: 0.88 | CX LogP: 5.38 | CX LogD: 5.15 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.39 | Np Likeness Score: -1.98 |
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):