| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3759695
Max Phase: Preclinical
Molecular Formula: C24H22N4O2
Molecular Weight: 398.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1nc(-c2ccccc2)cc1NC(=O)Nc1ccc(OCc2ccccc2)cc1
Standard InChI: InChI=1S/C24H22N4O2/c1-28-23(16-22(27-28)19-10-6-3-7-11-19)26-24(29)25-20-12-14-21(15-13-20)30-17-18-8-4-2-5-9-18/h2-16H,17H2,1H3,(H2,25,26,29)
Standard InChI Key: KKMIGLMSGDXUEX-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: 398.47 | Molecular Weight (Monoisotopic): 398.1743 | AlogP: 5.31 | #Rotatable Bonds: 6 |
| Polar Surface Area: 68.18 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.67 | CX Basic pKa: 1.87 | CX LogP: 5.24 | CX LogD: 5.24 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.46 | Np Likeness Score: -1.61 |
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):