| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4243227
Max Phase: Preclinical
Molecular Formula: C22H36N2O4
Molecular Weight: 392.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)CNC(=O)CCCc1ccc(OCCCN)c(CCCC(C)C)c1
Standard InChI: InChI=1S/C22H36N2O4/c1-17(2)7-4-9-19-15-18(11-12-20(19)28-14-6-13-23)8-5-10-21(25)24-16-22(26)27-3/h11-12,15,17H,4-10,13-14,16,23H2,1-3H3,(H,24,25)
Standard InChI Key: KSXHQOFSEYEFSY-UHFFFAOYSA-N
Associated Targets(Human)
Ubiquitin-conjugating enzyme E2 D2 4 Activities
Ubiquitin-like modifier-activating enzyme 1 57 Activities
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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 |
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Properties
| Molecular Weight: 392.54 | Molecular Weight (Monoisotopic): 392.2675 | AlogP: 3.00 | #Rotatable Bonds: 14 |
| Polar Surface Area: 90.65 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.50 | CX Basic pKa: 9.94 | CX LogP: 3.22 | CX LogD: 0.81 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.38 | Np Likeness Score: -0.10 |
References
| 1. Itoh Y, Suzuki M.. (2018) Design, synthesis, and biological evaluation of novel ubiquitin-activating enzyme inhibitors., 28 (16): [PMID:29548576] [10.1016/j.bmcl.2018.03.004] |
Source
Source(1):