ID: ALA1923929
Chembl Id: CHEMBL1923929
PubChem CID: 57403641
Max Phase: Preclinical
Molecular Formula: C10H15ClN4
Molecular Weight: 190.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cl.c1cn(CCCCn2ccnc2)cn1
Standard InChI: InChI=1S/C10H14N4.ClH/c1(5-13-7-3-11-9-13)2-6-14-8-4-12-10-14;/h3-4,7-10H,1-2,5-6H2;1H
Standard InChI Key: HPKAFDNGTWMUGV-UHFFFAOYSA-N
| 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: 190.25 | Molecular Weight (Monoisotopic): 190.1218 | AlogP: 1.56 | #Rotatable Bonds: 5 |
| Polar Surface Area: 35.64 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.84 | CX LogP: 0.56 | CX LogD: 0.48 |
| Aromatic Rings: 2 | Heavy Atoms: 14 | QED Weighted: 0.67 | Np Likeness Score: -1.20 |
| 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):
