ID: ALA1823881
Chembl Id: CHEMBL1823881
PubChem CID: 56675804
Max Phase: Preclinical
Molecular Formula: C25H39N3O2
Molecular Weight: 413.61
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOc1ccccc1C(=O)NCC1(N2CCN(C3CCCC3)CC2)CCCCC1
Standard InChI: InChI=1S/C25H39N3O2/c1-2-30-23-13-7-6-12-22(23)24(29)26-20-25(14-8-3-9-15-25)28-18-16-27(17-19-28)21-10-4-5-11-21/h6-7,12-13,21H,2-5,8-11,14-20H2,1H3,(H,26,29)
Standard InChI Key: JHYUXYFUZXQBNW-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 413.61 | Molecular Weight (Monoisotopic): 413.3042 | AlogP: 4.08 | #Rotatable Bonds: 7 |
| Polar Surface Area: 44.81 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.58 | CX LogP: 4.19 | CX LogD: 2.98 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.73 | Np Likeness Score: -1.21 |
| 1. McClure KJ, Maher M, Wu N, Chaplan SR, Eckert WA, Lee DH, Wickenden AD, Hermann M, Allison B, Hawryluk N, Breitenbucher JG, Grice CA.. (2011) Discovery of a novel series of selective HCN1 blockers., 21 (18): [PMID:21824780] [10.1016/j.bmcl.2011.07.051] |
Source(1):
