| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3621954
Max Phase: Preclinical
Molecular Formula: C25H27N5OS
Molecular Weight: 445.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN1CCCC(c2nc3ccccc3s2)C1
Standard InChI: InChI=1S/C25H27N5OS/c1-17-24(18(2)30(28-17)20-10-4-3-5-11-20)27-23(31)16-29-14-8-9-19(15-29)25-26-21-12-6-7-13-22(21)32-25/h3-7,10-13,19H,8-9,14-16H2,1-2H3,(H,27,31)
Standard InChI Key: JKGGFVABTBFVOC-UHFFFAOYSA-N
Associated Targets(Human)
NEDD4 Tchem E3 ubiquitin-protein ligase NEDD4 (2 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: 445.59 | Molecular Weight (Monoisotopic): 445.1936 | AlogP: 4.92 | #Rotatable Bonds: 5 |
| Polar Surface Area: 63.05 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.88 | CX Basic pKa: 6.79 | CX LogP: 4.21 | CX LogD: 4.11 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.47 | Np Likeness Score: -2.33 |
References
| 1. Rognan D. (2015) Rational design of proteinprotein interaction inhibitors, 6 (1): [10.1039/C4MD00328D] |
Source
Source(1):