| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1253476
Max Phase: Preclinical
Molecular Formula: C43H51N3O8
Molecular Weight: 737.89
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc([C@H](C)CN(C/C=C\CN2C=Cc3cc(OC)c(OC)cc3CC2=O)C/C=C\CN2C=Cc3cc(OC)c(OC)cc3CC2=O)cc1OC
Standard InChI: InChI=1S/C43H51N3O8/c1-30(31-12-13-36(49-2)37(22-31)50-3)29-44(16-8-10-18-45-20-14-32-23-38(51-4)40(53-6)25-34(32)27-42(45)47)17-9-11-19-46-21-15-33-24-39(52-5)41(54-7)26-35(33)28-43(46)48/h8-15,20-26,30H,16-19,27-29H2,1-7H3/b10-8-,11-9-/t30-/m1/s1
Standard InChI Key: WCJGGTAAPIAIJS-BBFPSNOWSA-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 |
|---|
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 |
|---|
Molecule Features
| 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 |
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: 737.89 | Molecular Weight (Monoisotopic): 737.3676 | AlogP: 6.37 | #Rotatable Bonds: 17 |
| Polar Surface Area: 99.24 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: 8.14 | CX LogP: 5.11 | CX LogD: 4.30 |
| Aromatic Rings: 3 | Heavy Atoms: 54 | QED Weighted: 0.15 | Np Likeness Score: 0.08 |
References
| 1. Melchiorre M, Del Lungo M, Guandalini L, Martini E, Dei S, Manetti D, Scapecchi S, Teodori E, Sartiani L, Mugelli A, Cerbai E, Romanelli MN.. (2010) Design, synthesis, and preliminary biological evaluation of new isoform-selective f-current blockers., 53 (18): [PMID:20795648] [10.1021/jm1006758] |
Source
Source(1):