| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3758383
Max Phase: Preclinical
Molecular Formula: C23H22N6O4
Molecular Weight: 446.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(NC(=O)Nc2cc(-c3ccccc3)nn2-c2nc(C)cc(=O)[nH]2)cc(OC)c1
Standard InChI: InChI=1S/C23H22N6O4/c1-14-9-21(30)27-22(24-14)29-20(13-19(28-29)15-7-5-4-6-8-15)26-23(31)25-16-10-17(32-2)12-18(11-16)33-3/h4-13H,1-3H3,(H,24,27,30)(H2,25,26,31)
Standard InChI Key: ZEBABPXRKDFXPV-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: 446.47 | Molecular Weight (Monoisotopic): 446.1703 | AlogP: 3.59 | #Rotatable Bonds: 6 |
| Polar Surface Area: 123.16 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.46 | CX Basic pKa: 0.88 | CX LogP: 3.00 | CX LogD: 2.77 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.42 | Np Likeness Score: -1.77 |
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):