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BPH-1358

CAT: 0931-T10586L-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T10586L-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
5352-53-4
Target
Antibacterial
Related Pathways
Microbiology/Virology
Purity
0.9974
Bioactivity
BPH-1358 (NSC-50460) (NSC-50460) is a potent human farnesyl diphosphate synthase (FPPS) and undecaprenyl diphosphate synthase (UPPS) inhibitor. With IC50s of 1.8 μM and 110 nM, respectively. And it is active against S. aureus in vitro (MIC ~250 ng/mL) [1][2].
Smiles
O=C(C1=CC=C(C2=CC=C(C(NC3=CC=CC(C4=NCCN4)=C3)=O)C=C2)C=C1)NC5=CC=CC(C6=NCCN6)=C5.[H]Cl.[H]Cl
Molecular Formula
C32H30Cl2N6O2
Molecular Weight
601.53
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

N-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-4-[4-[[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]carbamoyl]phenyl]benzamide;dihydrochloride
CAS Number5352-53-4
PubChem CID139600276
IUPAC NameN-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-4-[4-[[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]carbamoyl]phenyl]benzamide;dihydrochloride
Molecular FormulaC32H30Cl2N6O2
Molecular Weight601.5
Topological Polar Surface Area107
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Heavy Atom Count42
Formal Charge0
Complexity873
SMILES
C1CN=C(N1)C2=CC(=CC=C2)NC(=O)C3=CC=C(C=C3)C4=CC=C(C=C4)C(=O)NC5=CC=CC(=C5)C6=NCCN6.Cl.Cl
InChI
InChI=1S/C32H28N6O2.2ClH/c39-31(37-27-5-1-3-25(19-27)29-33-15-16-34-29)23-11-7-21(8-12-23)22-9-13-24(14-10-22)32(40)38-28-6-2-4-26(20-28)30-35-17-18-36-30;;/h1-14,19-20H,15-18H2,(H,33,34)(H,35,36)(H,37,39)(H,38,40);2*1H
InChIKey
ASVCJNSPDDRTOQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-4-[4-[[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]carbamoyl]phenyl]benzamide;dihydrochloride
CAS: 5352-53-4
CID: 139600276
Formula: C32H30Cl2N6O2
MW: 601.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight601.5
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass600.1807296
Monoisotopic Mass600.1807296
Topological Polar Surface Area107 Ų
Heavy Atom Count42
Formal Charge0
Complexity873
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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