Heptamidine Dimethanesulfonate

CAT: 0957-S3389-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0957-S3389-01Size:5 mg

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Description

Heptamidine (SBi4211) Dimethanesulfonate is a novel and potent Pentamidine-related inhibitor of the calcium-binding protein S100B with a Kd of 6.9 μM.

CAS Number

161374-55-6

Synonyms

SBi4211 Dimethanesulfonate

Target

Others

Activity

Others

Molecular Formula

C21H28N4O2.2CH4O3S

Storage Conditions

3 years -20°C powder

Chemical Information

4,4'-(Heptane-1,7-diylbis(oxy))dibenzimidamide dimethanesulfonate

CAS Number	161374-55-6
PubChem CID	146047121
IUPAC Name	4-[7-(4-carbamimidoylphenoxy)heptoxy]benzenecarboximidamide;methanesulfonic acid
Molecular Formula	C23H36N4O8S2
Molecular Weight	560.7
Topological Polar Surface Area	244
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	12
Heavy Atom Count	37
Formal Charge	0
Complexity	494

SMILES

CS(=O)(=O)O.CS(=O)(=O)O.C1=CC(=CC=C1C(=N)N)OCCCCCCCOC2=CC=C(C=C2)C(=N)N

InChI

InChI=1S/C21H28N4O2.2CH4O3S/c22-20(23)16-6-10-18(11-7-16)26-14-4-2-1-3-5-15-27-19-12-8-17(9-13-19)21(24)25;2*1-5(2,3)4/h6-13H,1-5,14-15H2,(H3,22,23)(H3,24,25);2*1H3,(H,2,3,4)

InChIKey

VJPVVWMWVOBCIC-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 161374-55-6

CID: 146047121

Formula: C23H36N4O8S2

MW: 560.7

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	560.7
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	12
Exact Mass	560.19745647
Monoisotopic Mass	560.19745647
Topological Polar Surface Area	244 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	494
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	3
Compound Is Canonicalized	Yes

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Catalog	Name
MBS3613381-01	Heptamidine dimethanesulfonate
HY-16918A-01	Heptamidine (dimethanesulfonate)
GTR19205653-01	Heptamidine
A4700-25	Ethylene dimethanesulfonate
DEA92682-01	Sepimostat dimethanesulfonate
T11381-01	Pictilisib dimethanesulfonate
MBS5813181	Asoxime dimethanesulfonate
sc-222419	WP631 dimethanesulfonate

Heptamidine Dimethanesulfonate

Chemical Information

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