| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4460609
Max Phase: Preclinical
Molecular Formula: C28H38N2O5
Molecular Weight: 482.62
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(CN(C)[C@@H]2CCC[C@H](N3CCc4cc(OC)c(OC)cc4CC3=O)C2)cc1OC
Standard InChI: InChI=1S/C28H38N2O5/c1-29(18-19-9-10-24(32-2)25(13-19)33-3)22-7-6-8-23(17-22)30-12-11-20-14-26(34-4)27(35-5)15-21(20)16-28(30)31/h9-10,13-15,22-23H,6-8,11-12,16-18H2,1-5H3/t22-,23+/m1/s1
Standard InChI Key: FHLFVKIFTWRZKF-PKTZIBPZSA-N
Associated Targets(Human)
Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4 92 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 482.62 | Molecular Weight (Monoisotopic): 482.2781 | AlogP: 4.09 | #Rotatable Bonds: 8 |
| Polar Surface Area: 60.47 | Molecular Species: BASE | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.12 | CX LogP: 3.43 | CX LogD: 1.72 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.56 | Np Likeness Score: -0.16 |
References
| 1. Romanelli MN, Del Lungo M, Guandalini L, Zobeiri M, Gyökeres A, Árpádffy-Lovas T, Koncz I, Sartiani L, Bartolucci G, Dei S, Manetti D, Teodori E, Budde T, Cerbai E.. (2019) EC18 as a Tool To Understand the Role of HCN4 Channels in Mediating Hyperpolarization-Activated Current in Tissues., 10 (4): [PMID:30996800] [10.1021/acsmedchemlett.8b00587] |
Source
Source(1):