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MEN 10207

CAT: 0931-T24446Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T24446Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
126050-12-2
Target
Neurokinin receptor
Related Pathways
Neuroscience, GPCR/G Protein
Bioactivity
MEN 10207 is an antagonist of tachykinin.
Smiles
C([C@H](C(N[C@H](CC=1C=2C(NC1)=CC=CC2)C(N[C@@H](CCCNC(=N)N)C(N)=O)=O)=O)NC([C@@H](NC([C@@H](CC=3C=4C(NC3)=CC=CC4)NC([C@H](CC5=CC=C(O)C=C5)NC([C@H](CC(O)=O)N)=O)=O)=O)[C@@H](C)C)=O)C=6C=7C(NC6)=CC=CC7
Molecular Formula
C57H68N14O10
Molecular Weight
1109.25
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Men 10207
CAS Number126050-12-2
PubChem CID25079030
IUPAC Name(3S)-3-amino-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
Molecular FormulaC57H68N14O10
Molecular Weight1109.2
XLogP0.1
Topological Polar Surface Area413
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count12
Rotatable Bond Count28
Heavy Atom Count81
Formal Charge0
Complexity2190
SMILES
CC(C)[C@@H](C(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N)NC(=O)[C@@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CC7=CC=C(C=C7)O)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C57H68N14O10/c1-30(2)49(71-55(80)47(25-34-29-65-42-15-8-5-12-38(34)42)69-52(77)44(22-31-17-19-35(72)20-18-31)67-51(76)39(58)26-48(73)74)56(81)70-46(24-33-28-64-41-14-7-4-11-37(33)41)54(79)68-45(23-32-27-63-40-13-6-3-10-36(32)40)53(78)66-43(50(59)75)16-9-21-62-57(60)61/h3-8,10-15,17-20,27-30,39,43-47,49,63-65,72H,9,16,21-26,58H2,1-2H3,(H2,59,75)(H,66,78)(H,67,76)(H,68,79)(H,69,77)(H,70,81)(H,71,80)(H,73,74)(H4,60,61,62)/t39-,43-,44-,45+,46+,47+,49-/m0/s1
InChIKey
RLHLZLAKTUPWES-PEURKWGASA-N
Chemical Structure
2D Structure
2D structure of Men 10207
CAS: 126050-12-2
CID: 25079030
Formula: C57H68N14O10
MW: 1109.2
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight1109.2
XLogP30.1
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count12
Rotatable Bond Count28
Exact Mass1108.52428442
Monoisotopic Mass1108.52428442
Topological Polar Surface Area413 Ų
Heavy Atom Count81
Formal Charge0
Complexity2190
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes