ID: ALA2323435
Chembl Id: CHEMBL2323435
PubChem CID: 71525146
Max Phase: Preclinical
Molecular Formula: C18H32Cl2N4
Molecular Weight: 304.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[n+]1ccn(CCCCCCCCCCn2cc[n+](C)c2)c1.[Cl-].[Cl-]
Standard InChI: InChI=1S/C18H32N4.2ClH/c1-19-13-15-21(17-19)11-9-7-5-3-4-6-8-10-12-22-16-14-20(2)18-22;;/h13-18H,3-12H2,1-2H3;2*1H/q+2;;/p-2
Standard InChI Key: JVJSYQNPUBMFAK-UHFFFAOYSA-L
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 304.48 | Molecular Weight (Monoisotopic): 304.2616 | AlogP: 2.76 | #Rotatable Bonds: 11 |
| Polar Surface Area: 17.62 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: -3.87 | CX LogD: -3.87 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.45 | Np Likeness Score: -0.17 |
| 1. Gao Y, Vlahakis JZ, Szarek WA, Brockhausen I.. (2013) Selective inhibition of glycosyltransferases by bivalent imidazolium salts., 21 (5): [PMID:23375091] [10.1016/j.bmc.2012.12.034] |
Source(1):
