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TAK-700 salt

CAT: 0931-T37790Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T37790Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
426219-53-6
Target
Others
Related Pathways
Others
Bioactivity
TAK-700 salt is a potent and highly selective inhibitor of human 17,20-lyase with an IC50 of 38 nM and is over 1000-fold more selective than other CYPs such as 11-hydroxylase and CYP3A4.
Smiles
O[C@@H]([C@H](O)C(=O)Nc1ccccc1)C(O)=O.CNC(=O)c1ccc2cc(ccc2c1)[C@@]1(O)CCn2cncc12
Molecular Formula
C28H28N4O7
Molecular Weight
532.553
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

TAK-700(salt)
CAS Number426219-53-6
PubChem CID66577005
IUPAC Name(2S,3S)-4-anilino-2,3-dihydroxy-4-oxobutanoic acid;6-(7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl)-N-methylnaphthalene-2-carboxamide
Molecular FormulaC28H28N4O7
Molecular Weight532.5
Topological Polar Surface Area174
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count39
Formal Charge0
Complexity733
SMILES
CNC(=O)C1=CC2=C(C=C1)C=C(C=C2)C3(CCN4C3=CN=C4)O.C1=CC=C(C=C1)NC(=O)[C@H]([C@@H](C(=O)O)O)O
InChI
InChI=1S/C18H17N3O2.C10H11NO5/c1-19-17(22)14-3-2-13-9-15(5-4-12(13)8-14)18(23)6-7-21-11-20-10-16(18)21;12-7(8(13)10(15)16)9(14)11-6-4-2-1-3-5-6/h2-5,8-11,23H,6-7H2,1H3,(H,19,22);1-5,7-8,12-13H,(H,11,14)(H,15,16)/t;7-,8-/m.0/s1
InChIKey
BJFCREFPYFGAOP-WFVMVMIPSA-N
Chemical Structure
2D Structure
2D structure of TAK-700(salt)
CAS: 426219-53-6
CID: 66577005
Formula: C28H28N4O7
MW: 532.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight532.5
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass532.19579924
Monoisotopic Mass532.19579924
Topological Polar Surface Area174 Ų
Heavy Atom Count39
Formal Charge0
Complexity733
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
A3852-10TAK-700 salt
MBS387877-01TAK-700 Salt (Orteronel Salt)
A13515-100TAK-700 Salt (Orteronel Salt) 100mg
sc-364629TAK-700
MBS132260-01TAK 700
A4326-5.1TAK-700 (Orteronel)
A11044-100TAK-700 100mg
A11044-5TAK-700 5mg
A11044-50TAK-700 50mg
A11044-10TAK-700 10mg

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