| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA468161
Max Phase: Preclinical
Molecular Formula: C11H12ClIN5+
Molecular Weight: 376.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1CC/C(=N\c2cc(N=[N+]=N)c(I)cc2Cl)N1
Standard InChI: InChI=1S/C11H12ClIN5/c1-6-2-3-11(15-6)16-9-5-10(17-18-14)8(13)4-7(9)12/h4-6,14H,2-3H2,1H3,(H,15,16)/q+1
Standard InChI Key: HTMYQRYSBBNZPE-UHFFFAOYSA-N
Associated Targets(Human)
Nischarin 304 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 376.61 | Molecular Weight (Monoisotopic): 375.9820 | AlogP: 3.93 | #Rotatable Bonds: 2 |
| Polar Surface Area: 74.70 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.72 | CX LogP: 3.96 | CX LogD: 3.84 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.46 | Np Likeness Score: -0.36 |
References
| 1. Nikolic K, Filipic S, Agbaba D.. (2008) QSAR study of imidazoline antihypertensive drugs., 16 (15): [PMID:18621536] [10.1016/j.bmc.2008.06.051] |
Source
Source(1):