| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4239727
Max Phase: Preclinical
Molecular Formula: C24H38N2O5
Molecular Weight: 434.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)CNC(=O)CCCc1ccc(OCCCNC(C)=O)c(CCCC(C)C)c1
Standard InChI: InChI=1S/C24H38N2O5/c1-18(2)8-5-10-21-16-20(9-6-11-23(28)26-17-24(29)30-4)12-13-22(21)31-15-7-14-25-19(3)27/h12-13,16,18H,5-11,14-15,17H2,1-4H3,(H,25,27)(H,26,28)
Standard InChI Key: NICDQAITWQJICK-UHFFFAOYSA-N
Associated Targets(Human)
Ubiquitin-like modifier-activating enzyme 1 57 Activities
Ubiquitin-conjugating enzyme E2 D2 4 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 434.58 | Molecular Weight (Monoisotopic): 434.2781 | AlogP: 3.18 | #Rotatable Bonds: 15 |
| Polar Surface Area: 93.73 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.50 | CX Basic pKa: | CX LogP: 3.04 | CX LogD: 3.04 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.33 | Np Likeness Score: -0.33 |
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):