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TEDISAMIL
ID: ALA2111110
Max Phase: Phase
Molecular Formula: C19H32N2
Molecular Weight: 288.48
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (2): KC-8857 | KC8857
Synonyms from Alternative Forms(2):
Canonical SMILES: C1CCC2(C1)[C@H]1CN(CC3CC3)C[C@@H]2CN(CC2CC2)C1
Standard InChI: InChI=1S/C19H32N2/c1-2-8-19(7-1)17-11-20(9-15-3-4-15)12-18(19)14-21(13-17)10-16-5-6-16/h15-18H,1-14H2/t17-,18+
Standard InChI Key: CTIRHWCPXYGDGF-HDICACEKSA-N
Associated Targets(Human)
SCN1A Tclin Sodium channel alpha subunit (30 Activities)
KCNH2 Tclin HERG (29587 Activities)
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Associated Targets(non-human)
Cavia porcellus (23802 Activities)
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Rattus norvegicus (775804 Activities)
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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: Yes | 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: 288.48 | Molecular Weight (Monoisotopic): 288.2565 | AlogP: 3.23 | #Rotatable Bonds: 4 |
| Polar Surface Area: 6.48 | Molecular Species: BASE | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.26 | CX LogP: 2.78 | CX LogD: 0.65 |
| Aromatic Rings: 0 | Heavy Atoms: 21 | QED Weighted: 0.78 | Np Likeness Score: 0.02 |
References
| 1. Schön U, Antel J, Brückner R, Messinger J, Franke R, Gruska A.. (1998) Synthesis, pharmacological characterization, and quantitative structure-activity relationship analyses of 3,7,9,9-tetraalkylbispidines: derivatives with specific bradycardic activity., 41 (3): [PMID:9464363] [10.1021/jm970120q] |
| 2. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, |
| 3. Mirams GR, Cui Y, Sher A, Fink M, Cooper J, Heath BM, McMahon NC, Gavaghan DJ, Noble D.. (2011) Simulation of multiple ion channel block provides improved early prediction of compounds' clinical torsadogenic risk., 91 [PMID:21300721] [10.1093/cvr/cvr044] |
| 4. WHO Anatomical Therapeutic Chemical Classification, |
| 5. Unpublished dataset, |
Source
Source(4):