ID: ALA3659172
Chembl Id: CHEMBL3659172
PubChem CID: 118009767
Max Phase: Preclinical
Molecular Formula: C25H26FN9O
Molecular Weight: 487.54
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)C4CCc5cc(-n6cnnn6)ncc54)C[C@@H]3CN2)c1C
Standard InChI: InChI=1S/C25H26FN9O/c1-15-18(5-6-21(26)24(15)27-2)22-13-33-7-8-34(12-17(33)10-28-22)25(36)19-4-3-16-9-23(29-11-20(16)19)35-14-30-31-32-35/h5-6,9,11,14,17,19,22,28H,3-4,7-8,10,12-13H2,1H3/t17-,19?,22+/m0/s1
Standard InChI Key: IIZMZERPGJMMLW-JJKBQAIRSA-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: 487.54 | Molecular Weight (Monoisotopic): 487.2244 | AlogP: 1.94 | #Rotatable Bonds: 3 |
| Polar Surface Area: 96.43 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.48 | CX LogP: -0.20 | CX LogD: -0.28 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.56 | Np Likeness Score: -1.26 |
| 1. (2015) Inhibitors of the renal outer medullary potassium channel, |
Source(1):
