| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4435474
Max Phase: Preclinical
Molecular Formula: C29H36N2O5
Molecular Weight: 492.62
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(CCN(C)[C@@H]2CC=C[C@H](N3C=Cc4cc(OC)c(OC)cc4CC3=O)C2)cc1OC
Standard InChI: InChI=1S/C29H36N2O5/c1-30(13-11-20-9-10-25(33-2)26(15-20)34-3)23-7-6-8-24(19-23)31-14-12-21-16-27(35-4)28(36-5)17-22(21)18-29(31)32/h6,8-10,12,14-17,23-24H,7,11,13,18-19H2,1-5H3/t23-,24+/m1/s1
Standard InChI Key: SDXJEDVALBTNCS-RPWUZVMVSA-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: 492.62 | Molecular Weight (Monoisotopic): 492.2624 | AlogP: 4.34 | #Rotatable Bonds: 9 |
| 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: 9.63 | CX LogP: 3.61 | CX LogD: 1.40 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.49 | Np Likeness Score: 0.35 |
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):