Products for Research Use Only
RegisterLogin

D13-9001

CAT: 0013-GTR19206107-01Size: 25 mgDry Ice: NoHazardous: No
Product image 1
1 / 1
CAT#:0013-GTR19206107-01Size:25 mg
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
Quick Request Actions
Description
D13-9001 is a small molecule antibiotic and efflux pump inhibitor, binding AcrB (E. coli) and MexB (P. aeruginosa) with KD values of 1.15 μM and 3.57 μM, respectively. It serves as a research tool for studying bacterial resistance mechanisms and potentiating antibiotic activity in vitro.
CAS Number
957471-96-4
Field of Research
Infectious Disease & Virology
Smiles
C (=C/C=1NN=NN1) \C2=C (N=C3N (C2=O) C=CC (C (NC4=NC (C (C) (C) C) =CS4) =O) =C3) N5C[C@H] (OC (NCC[N+] (CC ([O-]) =O) (C) C) =O) CCC5
Molecular Formula
C31H39N11O6S
Molecular Weight
693.78
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

[{2-[({[(3r)-1-{8-[(4-Tert-Butyl-1,3-Thiazol-2-Yl)carbamoyl]-4-Oxo-3-[(E)-2-(1h-Tetrazol-5-Yl)ethenyl]-4h-Pyrido[1,2-A]pyrimidin-2-Yl}piperidin-3-Yl]oxy}carbonyl)amino]ethyl}(Dimethyl)ammonio]acetate
CAS Number957471-96-4
PubChem CID17757337
IUPAC Name2-[2-[[(3R)-1-[8-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]-4-oxo-3-[(E)-2-(2H-tetrazol-5-yl)ethenyl]pyrido[1,2-a]pyrimidin-2-yl]piperidin-3-yl]oxycarbonylamino]ethyl-dimethylazaniumyl]acetate
Molecular FormulaC31H39N11O6S
Molecular Weight693.8
XLogP2.5
Topological Polar Surface Area239
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count13
Rotatable Bond Count12
Heavy Atom Count49
Formal Charge0
Complexity1460
SMILES
CC(C)(C)C1=CSC(=N1)NC(=O)C2=CC3=NC(=C(C(=O)N3C=C2)/C=C/C4=NNN=N4)N5CCC[C@H](C5)OC(=O)NCC[N+](C)(C)CC(=O)[O-]
InChI
InChI=1S/C31H39N11O6S/c1-31(2,3)22-18-49-29(33-22)35-27(45)19-10-13-41-24(15-19)34-26(21(28(41)46)8-9-23-36-38-39-37-23)40-12-6-7-20(16-40)48-30(47)32-11-14-42(4,5)17-25(43)44/h8-10,13,15,18,20H,6-7,11-12,14,16-17H2,1-5H3,(H3-,32,33,35,36,37,38,39,43,44,45,47)/t20-/m1/s1
InChIKey
RVJNIKFVEAWLQC-HXUWFJFHSA-N
Chemical Structure
2D Structure
2D structure of [{2-[({[(3r)-1-{8-[(4-Tert-Butyl-1,3-Thiazol-2-Yl)carbamoyl]-4-Oxo-3-[(E)-2-(1h-Tetrazol-5-Yl)ethenyl]-4h-Pyrido[1,2-A]pyrimidin-2-Yl}piperidin-3-Yl]oxy}carbonyl)amino]ethyl}(Dimethyl)ammonio]acetate
CAS: 957471-96-4
CID: 17757337
Formula: C31H39N11O6S
MW: 693.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight693.8
XLogP32.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count13
Rotatable Bond Count12
Exact Mass693.28054918
Monoisotopic Mass693.28054918
Topological Polar Surface Area239 Ų
Heavy Atom Count49
Formal Charge0
Complexity1460
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Related Products

CatalogName
GTR19191629-01D13
GTR17977925D13 Antibody
GTR19240908-01XZ-9002
GTR19166836-01CC-90001
GTR19198517-01Y 9000
GTR19199301Snf 9007
GTR19196892-01Oe-9000
GTR19170985-01SR-9009
GTR19196120-01YM-900
GTR19171901-01AMG 900

Alternative Products

CatalogName
T10944-01D13-9001
A18570-5D13-9001 5mg
A18570-25D13-9001 25mg
A18570-100D13-9001 100mg
A18570-50D13-9001 50mg
A18570-10D13-9001 10mg
HNB47196-01D 13-9001
MBS5797268D13
TRC-B400802-25MGBisacodyl-d13(Mixture of d12/d13)
TMIJ-0477-01Alachlo-d13 (2,6-diethylphenyl-d13)

Popular Products