| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3758249
Max Phase: Preclinical
Molecular Formula: C22H18N6O4
Molecular Weight: 430.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(=O)[nH]c(-n2nc(-c3ccccc3)cc2NC(=O)Nc2ccc3c(c2)OCO3)n1
Standard InChI: InChI=1S/C22H18N6O4/c1-13-9-20(29)26-21(23-13)28-19(11-16(27-28)14-5-3-2-4-6-14)25-22(30)24-15-7-8-17-18(10-15)32-12-31-17/h2-11H,12H2,1H3,(H,23,26,29)(H2,24,25,30)
Standard InChI Key: JNUHIXVJDOWOGL-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: 430.42 | Molecular Weight (Monoisotopic): 430.1390 | AlogP: 3.30 | #Rotatable Bonds: 4 |
| 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: 2.94 | CX LogD: 2.71 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.46 | Np Likeness Score: -1.80 |
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):