ID: ALA210966
Chembl Id: CHEMBL210966
PubChem CID: 11581093
Max Phase: Preclinical
Molecular Formula: C12H20ClN7O
Molecular Weight: 313.79
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCC/N=C(\N)NC(=O)c1nc(Cl)c(N)nc1N
Standard InChI: InChI=1S/C12H20ClN7O/c1-2-3-4-5-6-17-12(16)20-11(21)7-9(14)19-10(15)8(13)18-7/h2-6H2,1H3,(H4,14,15,19)(H3,16,17,20,21)
Standard InChI Key: ACVAUATXKGKIKY-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: 313.79 | Molecular Weight (Monoisotopic): 313.1418 | AlogP: 0.92 | #Rotatable Bonds: 6 |
| Polar Surface Area: 145.30 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.41 | CX Basic pKa: 7.20 | CX LogP: 1.94 | CX LogD: 1.73 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.35 | Np Likeness Score: -0.08 |
| 1. Hirsh AJ, Molino BF, Zhang J, Astakhova N, Geiss WB, Sargent BJ, Swenson BD, Usyatinsky A, Wyle MJ, Boucher RC, Smith RT, Zamurs A, Johnson MR.. (2006) Design, synthesis, and structure-activity relationships of novel 2-substituted pyrazinoylguanidine epithelial sodium channel blockers: drugs for cystic fibrosis and chronic bronchitis., 49 (14): [PMID:16821771] [10.1021/jm051134w] |
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