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Orteronel

CAT: 0931-T6051-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T6051-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
566939-85-3
Target
Cytochromes P450
Related Pathways
Metabolism
Bioactivity
Orteronel ((S) -Orteronel) (TAK-700) was selected as a candidate for clinical evaluation. orteronel (TAK-700) is currently in phase III clinical trials for the treatment of castration-resistant prostate cancer.
Smiles
CNC(=O)c1ccc2cc(ccc2c1)[C@@]1(O)CCn2cncc12
Molecular Formula
C18H17N3O2
Molecular Weight
307.35
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Orteronel

Orteronel is a member of the class of pyrroloimidazoles that is 6,7-dihydro-5H-pyrrolo[1,2-c]imidazole substituted by hydroxy and 6-(methylcarbamoyl)naphthalen-2-yl groups at position 7 (the 7S-stereoisomer). It is a non-steroidal 17,20-lyase inhibitor that suppresses androgen synthesis. It was previously in clinical development for the treatment of castration-resistant prostate cancer trial now discontinued. It has a role as an antineoplastic agent, an EC 1.14.99.9 (steroid 17alpha-monooxygenase) inhibitor and a sterol biosynthesis inhibitor. It is a secondary carboxamide, a tertiary alcohol, a pyrroloimidazole and a naphthalenecarboxamide.

CAS Number566939-85-3
PubChem CID9796590
IUPAC Name6-[(7S)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl]-N-methylnaphthalene-2-carboxamide
Molecular FormulaC18H17N3O2
Molecular Weight307.3
XLogP1.3
Topological Polar Surface Area67.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count23
Formal Charge0
Complexity471
SMILES
CNC(=O)C1=CC2=C(C=C1)C=C(C=C2)[C@]3(CCN4C3=CN=C4)O
InChI
InChI=1S/C18H17N3O2/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/h2-5,8-11,23H,6-7H2,1H3,(H,19,22)/t18-/m0/s1
InChIKey
OZPFIJIOIVJZMN-SFHVURJKSA-N
Chemical Structure
2D Structure
2D structure of Orteronel
CAS: 566939-85-3
CID: 9796590
Formula: C18H17N3O2
MW: 307.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight307.3
XLogP31.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass307.132076794
Monoisotopic Mass307.132076794
Topological Polar Surface Area67.2 Ų
Heavy Atom Count23
Formal Charge0
Complexity471
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
A3686-50Orteronel
206784Orteronel (racemic)
A4326-5.1TAK-700 (Orteronel)
A22508-10Orteronel (racemic) 10mg
A22508-200Orteronel (racemic) 200mg
A22508-100Orteronel (racemic) 100mg

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