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IDI-3783

CAT: 0931-T25524-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T25524-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
901031-43-4
Target
Others
Related Pathways
Others
Bioactivity
IDI-3783 is a mutant-selective inhibitor of Plasmodium falciparum dihydroorotate dehydrogenase (PfDHODH) .
Smiles
C(N1C=2C(SC=3C(C1=O)=CC=CC3)=CC=C(C(=O)N4CCN(C)CC4)C2)C5=C(Cl)C=CC=C5F
Molecular Formula
C26H23ClFN3O2S
Molecular Weight
496
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

10-(2-Chloro-6-fluorobenzyl)-8-(4-methylpiperazine-1-carbonyl)dibenzo[b,f][1,4]thiazepin-11(10H)-one
CAS Number901031-43-4
PubChem CID15990796
IUPAC Name5-[(2-chloro-6-fluorophenyl)methyl]-3-(4-methylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
Molecular FormulaC26H23ClFN3O2S
Molecular Weight496.0
XLogP4.6
Topological Polar Surface Area69.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count34
Formal Charge0
Complexity752
SMILES
CN1CCN(CC1)C(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3CC5=C(C=CC=C5Cl)F
InChI
InChI=1S/C26H23ClFN3O2S/c1-29-11-13-30(14-12-29)25(32)17-9-10-24-22(15-17)31(16-19-20(27)6-4-7-21(19)28)26(33)18-5-2-3-8-23(18)34-24/h2-10,15H,11-14,16H2,1H3
InChIKey
KHTBRACCSUODEU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 10-(2-Chloro-6-fluorobenzyl)-8-(4-methylpiperazine-1-carbonyl)dibenzo[b,f][1,4]thiazepin-11(10H)-one
CAS: 901031-43-4
CID: 15990796
Formula: C26H23ClFN3O2S
MW: 496.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight496.0
XLogP34.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass495.1183540
Monoisotopic Mass495.1183540
Topological Polar Surface Area69.2 Ų
Heavy Atom Count34
Formal Charge0
Complexity752
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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