| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4453882
Max Phase: Preclinical
Molecular Formula: C29H40N2O5
Molecular Weight: 496.65
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(CCN(C)[C@@H]2CCC[C@H](N3CCc4cc(OC)c(OC)cc4CC3=O)C2)cc1OC
Standard InChI: InChI=1S/C29H40N2O5/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/h9-10,15-17,23-24H,6-8,11-14,18-19H2,1-5H3/t23-,24+/m1/s1
Standard InChI Key: IUAVZEYOWYFRAS-RPWUZVMVSA-N
Associated Targets(Human)
Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4 92 Activities
Associated Targets(non-human)
Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 2 15 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 1 22 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Cardiac muscle of left ventricle 18 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4 2 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 496.65 | Molecular Weight (Monoisotopic): 496.2937 | AlogP: 4.13 | #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: 9.71 | CX LogP: 3.72 | CX LogD: 1.43 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.52 | Np Likeness Score: -0.05 |
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):