ID: ALA4088052
Chembl Id: CHEMBL4088052
Cas Number: 1016869-03-6
PubChem CID: 24706671
Max Phase: Preclinical
Molecular Formula: C11H16N4
Molecular Weight: 204.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N=C(N)c1ccc(N2CCCCC2)nc1
Standard InChI: InChI=1S/C11H16N4/c12-11(13)9-4-5-10(14-8-9)15-6-2-1-3-7-15/h4-5,8H,1-3,6-7H2,(H3,12,13)
Standard InChI Key: JJGIOWNLYSRISR-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 204.28 | Molecular Weight (Monoisotopic): 204.1375 | AlogP: 1.36 | #Rotatable Bonds: 2 |
| Polar Surface Area: 66.00 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 11.24 | CX LogP: 1.23 | CX LogD: -1.17 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.56 | Np Likeness Score: -1.68 |
| 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] |
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