ID: ALA2323439
Chembl Id: CHEMBL2323439
PubChem CID: 71525149
Max Phase: Preclinical
Molecular Formula: C21H38Cl2N4
Molecular Weight: 346.56
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[n+]1ccn(CCCCCCCCCCCCCn2cc[n+](C)c2)c1.[Cl-].[Cl-]
Standard InChI: InChI=1S/C21H38N4.2ClH/c1-22-16-18-24(20-22)14-12-10-8-6-4-3-5-7-9-11-13-15-25-19-17-23(2)21-25;;/h16-21H,3-15H2,1-2H3;2*1H/q+2;;/p-2
Standard InChI Key: XMOGIVKVVSXRNJ-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: 346.56 | Molecular Weight (Monoisotopic): 346.3086 | AlogP: 3.93 | #Rotatable Bonds: 14 |
| 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: -2.53 | CX LogD: -2.53 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.36 | Np Likeness Score: -0.15 |
| 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):
