ID: ALA4177366
Chembl Id: CHEMBL4177366
PubChem CID: 145972010
Max Phase: Preclinical
Molecular Formula: C13H22Cl2N6O
Molecular Weight: 276.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cccc(N2CCN(/C(N)=N/C(=N)N)CC2)c1.Cl.Cl
Standard InChI: InChI=1S/C13H20N6O.2ClH/c1-20-11-4-2-3-10(9-11)18-5-7-19(8-6-18)13(16)17-12(14)15;;/h2-4,9H,5-8H2,1H3,(H5,14,15,16,17);2*1H
Standard InChI Key: SYVSFWNJLVYYFM-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: 276.34 | Molecular Weight (Monoisotopic): 276.1699 | AlogP: 0.03 | #Rotatable Bonds: 2 |
| Polar Surface Area: 103.96 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 11.87 | CX LogP: 0.22 | CX LogD: -2.08 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.52 | Np Likeness Score: -1.06 |
| 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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