| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4080180
Max Phase: Preclinical
Molecular Formula: C11H16N4
Molecular Weight: 204.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1CCCN1c1ccc(C(=N)N)cn1
Standard InChI: InChI=1S/C11H16N4/c1-8-3-2-6-15(8)10-5-4-9(7-14-10)11(12)13/h4-5,7-8H,2-3,6H2,1H3,(H3,12,13)
Standard InChI Key: WYRHRZOQEHELHW-UHFFFAOYSA-N
Associated Targets(Human)
Ubiquitin-conjugating enzyme E2 T 35 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: 204.28 | Molecular Weight (Monoisotopic): 204.1375 | AlogP: 1.35 | #Rotatable Bonds: 2 |
| Polar Surface Area: 66.00 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 11.23 | CX LogP: 1.20 | CX LogD: -1.20 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.56 | Np Likeness Score: -1.22 |
References
| 1. Morreale FE, Testa A, Chaugule VK, Bortoluzzi A, Ciulli A, Walden H.. (2017) Mind the Metal: A Fragment Library-Derived Zinc Impurity Binds the E2 Ubiquitin-Conjugating Enzyme Ube2T and Induces Structural Rearrangements., 60 (19): [PMID:28933844] [10.1021/acs.jmedchem.7b01071] |
Source
Source(1):