| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4476524
Max Phase: Preclinical
Molecular Formula: C36H46N2O7
Molecular Weight: 618.77
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(CN(Cc2ccc(OC)c(OC)c2)[C@@H]2CCC[C@H](N3CCc4cc(OC)c(OC)cc4CC3=O)C2)cc1OC
Standard InChI: InChI=1S/C36H46N2O7/c1-40-30-12-10-24(16-32(30)42-3)22-37(23-25-11-13-31(41-2)33(17-25)43-4)28-8-7-9-29(21-28)38-15-14-26-18-34(44-5)35(45-6)19-27(26)20-36(38)39/h10-13,16-19,28-29H,7-9,14-15,20-23H2,1-6H3/t28-,29+/m1/s1
Standard InChI Key: LTNLXYQACFRPCT-WDYNHAJCSA-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: 618.77 | Molecular Weight (Monoisotopic): 618.3305 | AlogP: 5.68 | #Rotatable Bonds: 12 |
| Polar Surface Area: 78.93 | Molecular Species: BASE | HBA: 8 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.60 | CX LogP: 4.84 | CX LogD: 3.61 |
| Aromatic Rings: 3 | Heavy Atoms: 45 | QED Weighted: 0.26 | Np Likeness Score: -0.18 |
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):