ID: ALA4162232
Chembl Id: CHEMBL4162232
PubChem CID: 145957975
Max Phase: Preclinical
Molecular Formula: C11H19Cl2N7
Molecular Weight: 247.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cl.Cl.N=C(N)/N=C(\N)N1CCN(c2ccccn2)CC1
Standard InChI: InChI=1S/C11H17N7.2ClH/c12-10(13)16-11(14)18-7-5-17(6-8-18)9-3-1-2-4-15-9;;/h1-4H,5-8H2,(H5,12,13,14,16);2*1H
Standard InChI Key: YZDSYFCJLPXEFR-UHFFFAOYSA-N
| 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: 247.31 | Molecular Weight (Monoisotopic): 247.1545 | AlogP: -0.59 | #Rotatable Bonds: 1 |
| Polar Surface Area: 107.62 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 11.90 | CX LogP: -0.24 | CX LogD: -2.53 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.45 | Np Likeness Score: -1.63 |
| 1. Guariento S, Tonelli M, Espinoza S, Gerasimov AS, Gainetdinov RR, Cichero E.. (2018) Rational design, chemical synthesis and biological evaluation of novel biguanides exploring species-specificity responsiveness of TAAR1 agonists., 146 [PMID:29407948] [10.1016/j.ejmech.2018.01.059] |
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