ID: ALA1270079
Chembl Id: CHEMBL1270079
PubChem CID: 664876
Max Phase: Preclinical
Molecular Formula: C18H22N6
Molecular Weight: 322.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1ccc(-n2ncc3c(NCCN4CCCCC4)ncnc32)cc1
Standard InChI: InChI=1S/C18H22N6/c1-3-7-15(8-4-1)24-18-16(13-22-24)17(20-14-21-18)19-9-12-23-10-5-2-6-11-23/h1,3-4,7-8,13-14H,2,5-6,9-12H2,(H,19,20,21)
Standard InChI Key: WLGKZPFPRRUIIP-UHFFFAOYSA-N
Alternative Forms:
| 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: 322.42 | Molecular Weight (Monoisotopic): 322.1906 | AlogP: 2.71 | #Rotatable Bonds: 5 |
| Polar Surface Area: 58.87 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.67 | CX LogP: 2.46 | CX LogD: 1.17 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.78 | Np Likeness Score: -2.12 |
| 1. Choi H, Lee Y, Park H, Oh DS.. (2010) Discovery of the inhibitors of tumor necrosis factor alpha with structure-based virtual screening., 20 (21): [PMID:20850306] [10.1016/j.bmcl.2010.08.116] |
Source(1):
