| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3216207
Max Phase: Preclinical
Molecular Formula: C7H17Cl2N3
Molecular Weight: 141.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)CC[C@H]1CN=CN1.Cl.Cl
Standard InChI: InChI=1S/C7H15N3.2ClH/c1-10(2)4-3-7-5-8-6-9-7;;/h6-7H,3-5H2,1-2H3,(H,8,9);2*1H/t7-;;/m0../s1
Standard InChI Key: ZYESKZUSNANUBS-KLXURFKVSA-N
Associated Targets(non-human)
Nischarin 241 Activities
Adrenergic receptor alpha-2 3313 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 141.22 | Molecular Weight (Monoisotopic): 141.1266 | AlogP: -0.06 | #Rotatable Bonds: 3 |
| Polar Surface Area: 27.63 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.79 | CX LogP: -0.54 | CX LogD: -3.89 |
| Aromatic Rings: 0 | Heavy Atoms: 10 | QED Weighted: 0.60 | Np Likeness Score: -0.18 |
References
| 1. Treder AP, Andruszkiewicz R, Zgoda W, Ford C, Hudson AL.. (2009) New analogues of agmatine with higher affinity to imidazoline receptors., 19 (3): [PMID:19101144] [10.1016/j.bmcl.2008.11.055] |
Source
Source(1):