| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3759881
Max Phase: Preclinical
Molecular Formula: C18H19N3O3S
Molecular Weight: 357.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(NC(=O)Nc2nc3cc(C)c(C)cc3s2)cc1OC
Standard InChI: InChI=1S/C18H19N3O3S/c1-10-7-13-16(8-11(10)2)25-18(20-13)21-17(22)19-12-5-6-14(23-3)15(9-12)24-4/h5-9H,1-4H3,(H2,19,20,21,22)
Standard InChI Key: MYLLUHCPMJQUNH-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: 357.44 | Molecular Weight (Monoisotopic): 357.1147 | AlogP: 4.57 | #Rotatable Bonds: 4 |
| Polar Surface Area: 72.48 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.29 | CX Basic pKa: | CX LogP: 4.65 | CX LogD: 4.32 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.72 | 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):