| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3758250
Max Phase: Preclinical
Molecular Formula: C24H26ClN3O3S
Molecular Weight: 472.01
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(NC(=O)Nc2nc(-c3ccc(C)c(Cl)c3)c(C)s2)cc1OC1CCCC1
Standard InChI: InChI=1S/C24H26ClN3O3S/c1-14-8-9-16(12-19(14)25)22-15(2)32-24(27-22)28-23(29)26-17-10-11-20(30-3)21(13-17)31-18-6-4-5-7-18/h8-13,18H,4-7H2,1-3H3,(H2,26,27,28,29)
Standard InChI Key: VNKJXNDLRNRPNV-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: 472.01 | Molecular Weight (Monoisotopic): 471.1383 | AlogP: 7.05 | #Rotatable Bonds: 6 |
| Polar Surface Area: 72.48 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.38 | CX Basic pKa: | CX LogP: 7.30 | CX LogD: 7.01 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.40 | Np Likeness Score: -1.57 |
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):