| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3759971
Max Phase: Preclinical
Molecular Formula: C29H24N4O2
Molecular Weight: 460.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(OCc2ccccc2)cc1)Nc1cc(-c2ccccc2)nn1-c1ccccc1
Standard InChI: InChI=1S/C29H24N4O2/c34-29(30-24-16-18-26(19-17-24)35-21-22-10-4-1-5-11-22)31-28-20-27(23-12-6-2-7-13-23)32-33(28)25-14-8-3-9-15-25/h1-20H,21H2,(H2,30,31,34)
Standard InChI Key: JXJQMBRTGDKWPC-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: 460.54 | Molecular Weight (Monoisotopic): 460.1899 | AlogP: 6.76 | #Rotatable Bonds: 7 |
| Polar Surface Area: 68.18 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.47 | CX Basic pKa: 1.28 | CX LogP: 6.89 | CX LogD: 6.89 |
| Aromatic Rings: 5 | Heavy Atoms: 35 | QED Weighted: 0.28 | 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):