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3,7-di(cyclopropylmethyl)spiro[3,7-diazabicyclo[3.3.1]nonane-9,1'-cyclopentane]

ID: ALA2111110

Chembl Id: CHEMBL2111110

Max Phase: Phase

Molecular Formula: C19H32N2

Molecular Weight: 288.48

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Synonyms: KC-8857 | KC8857

Synonyms from Alternative Forms(4): Tedisamil sesquifumarate | Pulzium | KC-8857 SESQUIFUMARATE | KC8857

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

SCN1A Tclin Sodium channel alpha subunit (30 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

KCNH2 Tclin HERG (29587 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Cavia porcellus (23802 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Rattus norvegicus (775804 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

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: ┄
#RO5 Violations: ┄	HBA (Lipinski): 2	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 9.26	CX LogP: 2.78	CX LogD: 0.65
Aromatic Rings: ┄	Heavy Atoms: 21	QED Weighted: 0.78	Np Likeness Score: 0.02

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(4):