| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3758210
Max Phase: Preclinical
Molecular Formula: C19H22N6O3
Molecular Weight: 382.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1c(C)nc(-n2nc(C)cc2NC(=O)Nc2cccc(OC)c2)[nH]c1=O
Standard InChI: InChI=1S/C19H22N6O3/c1-5-15-12(3)20-18(23-17(15)26)25-16(9-11(2)24-25)22-19(27)21-13-7-6-8-14(10-13)28-4/h6-10H,5H2,1-4H3,(H,20,23,26)(H2,21,22,27)
Standard InChI Key: HKWAFJFWSXNPFP-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: 382.42 | Molecular Weight (Monoisotopic): 382.1753 | AlogP: 2.79 | #Rotatable Bonds: 5 |
| Polar Surface Area: 113.93 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.42 | CX Basic pKa: 1.79 | CX LogP: 2.09 | CX LogD: 1.84 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.63 | Np Likeness Score: -2.26 |
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):