ID: ALA3659171
Chembl Id: CHEMBL3659171
PubChem CID: 118009766
Max Phase: Preclinical
Molecular Formula: C24H25FN10O
Molecular Weight: 488.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)C4CCc5nc(-n6cnnn6)ncc54)C[C@H]3CN2)c1C
Standard InChI: InChI=1S/C24H25FN10O/c1-14-16(3-5-19(25)22(14)26-2)21-12-33-7-8-34(11-15(33)9-27-21)23(36)17-4-6-20-18(17)10-28-24(30-20)35-13-29-31-32-35/h3,5,10,13,15,17,21,27H,4,6-9,11-12H2,1H3/t15-,17?,21-/m1/s1
Standard InChI Key: BNDARHVEYNVOHK-IKZMBGHXSA-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: 488.53 | Molecular Weight (Monoisotopic): 488.2197 | AlogP: 1.34 | #Rotatable Bonds: 3 |
| Polar Surface Area: 109.32 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 11 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.48 | CX LogP: -0.95 | CX LogD: -1.02 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.55 | Np Likeness Score: -1.35 |
| 1. (2015) Inhibitors of the renal outer medullary potassium channel, |
Source(1):
