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BDM91270

CAT: 0013-GTR19231154-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19231154-02Size:50 mg
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Description
BDM91270 (compound 29) is a potent small-molecule inhibitor of the E. coli AcrAB-TolC efflux pump with an EC90 of 0.6 μM against wild-type AcrB. It is a valuable research tool for studying efflux-mediated multidrug resistance mechanisms in both in vitro and in vivo experimental models.
CAS Number
2892824-11-0
Field of Research
Infectious Disease & Virology
Smiles
O=C (C1=CN=C (N2CCNCC2) C (Cl) =C1) OC3=CC=CC (CN) =C3.Cl.Cl
Molecular Formula
C17H21Cl3N4O2
Molecular Weight
419.73
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

[3-(Aminomethyl)phenyl] 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate;dihydrochloride
CAS Number2892824-11-0
PubChem CID168476154
IUPAC Name[3-(aminomethyl)phenyl] 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate;dihydrochloride
Molecular FormulaC17H21Cl3N4O2
Molecular Weight419.7
Topological Polar Surface Area80.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count26
Formal Charge0
Complexity419
SMILES
C1CN(CCN1)C2=C(C=C(C=N2)C(=O)OC3=CC=CC(=C3)CN)Cl.Cl.Cl
InChI
InChI=1S/C17H19ClN4O2.2ClH/c18-15-9-13(11-21-16(15)22-6-4-20-5-7-22)17(23)24-14-3-1-2-12(8-14)10-19;;/h1-3,8-9,11,20H,4-7,10,19H2;2*1H
InChIKey
GKQBSWGNHZXAHN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of [3-(Aminomethyl)phenyl] 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate;dihydrochloride
CAS: 2892824-11-0
CID: 168476154
Formula: C17H21Cl3N4O2
MW: 419.7
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight419.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass418.073009
Monoisotopic Mass418.073009
Topological Polar Surface Area80.5 Ų
Heavy Atom Count26
Formal Charge0
Complexity419
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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