| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3759686
Max Phase: Preclinical
Molecular Formula: C17H14ClN3OS
Molecular Weight: 343.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1sc(NC(=O)Nc2ccc(Cl)cc2)nc1-c1ccccc1
Standard InChI: InChI=1S/C17H14ClN3OS/c1-11-15(12-5-3-2-4-6-12)20-17(23-11)21-16(22)19-14-9-7-13(18)8-10-14/h2-10H,1H3,(H2,19,20,21,22)
Standard InChI Key: ZNPBCQNUEYALJJ-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: 343.84 | Molecular Weight (Monoisotopic): 343.0546 | AlogP: 5.42 | #Rotatable Bonds: 3 |
| Polar Surface Area: 54.02 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.38 | CX Basic pKa: | CX LogP: 5.74 | CX LogD: 5.46 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.67 | Np Likeness Score: -2.16 |
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):