ID: ALA4161604
Chembl Id: CHEMBL4161604
PubChem CID: 145959440
Max Phase: Preclinical
Molecular Formula: C13H19Cl2F3N6
Molecular Weight: 314.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cl.Cl.N=C(N)/N=C(\N)N1CCN(c2cccc(C(F)(F)F)c2)CC1
Standard InChI: InChI=1S/C13H17F3N6.2ClH/c14-13(15,16)9-2-1-3-10(8-9)21-4-6-22(7-5-21)12(19)20-11(17)18;;/h1-3,8H,4-7H2,(H5,17,18,19,20);2*1H
Standard InChI Key: LGLSEWLBHSORPC-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: 314.31 | Molecular Weight (Monoisotopic): 314.1467 | AlogP: 1.04 | #Rotatable Bonds: 1 |
| Polar Surface Area: 94.73 | Molecular Species: BASE | HBA: 2 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 11.84 | CX LogP: 1.26 | CX LogD: -1.08 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.53 | Np Likeness Score: -1.36 |
| 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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