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Men 10376

CAT: 0931-T16038-01Size: 500 µgDry Ice: NoHazardous: No
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CAT#:0931-T16038-01Size:500 µg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
135306-85-3
Target
Neurokinin receptor, CDK
Related Pathways
GPCR/G Protein, Neuroscience, Cell Cycle/Checkpoint
Bioactivity
Men 10376 is a selective antagonist of tachykinin NK-2 receptor. It has a Ki of 4.4 μM for rat small intestine NK-2 receptor.
Smiles
C([C@H](C(N[C@H](CC=1C=2C(NC1)=CC=CC2)C(N[C@@H](CCCCN)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(C)C)=O)C=6C=7C(NC6)=CC=CC7
Molecular Formula
C57H68N12O10
Molecular Weight
1081.22
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Men 10376

tachykinin receptor antagonist

CAS Number135306-85-3
PubChem CID124003
IUPAC Name(3S)-3-amino-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-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 FormulaC57H68N12O10
Molecular Weight1081.2
XLogP1.1
Topological Polar Surface Area375
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count12
Rotatable Bond Count28
Heavy Atom Count79
Formal Charge0
Complexity2080
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](CCCCN)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/C57H68N12O10/c1-31(2)50(69-56(78)48(26-35-30-63-43-16-8-5-13-39(35)43)67-53(75)45(23-32-18-20-36(70)21-19-32)65-52(74)40(59)27-49(71)72)57(79)68-47(25-34-29-62-42-15-7-4-12-38(34)42)55(77)66-46(24-33-28-61-41-14-6-3-11-37(33)41)54(76)64-44(51(60)73)17-9-10-22-58/h3-8,11-16,18-21,28-31,40,44-48,50,61-63,70H,9-10,17,22-27,58-59H2,1-2H3,(H2,60,73)(H,64,76)(H,65,74)(H,66,77)(H,67,75)(H,68,79)(H,69,78)(H,71,72)/t40-,44-,45-,46+,47+,48+,50-/m0/s1
InChIKey
QQHOFZNACVKNHK-SXVLBCBNSA-N
Chemical Structure
2D Structure
2D structure of Men 10376
CAS: 135306-85-3
CID: 124003
Formula: C57H68N12O10
MW: 1081.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1081.2
XLogP31.1
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count12
Rotatable Bond Count28
Exact Mass1080.51813641
Monoisotopic Mass1080.51813641
Topological Polar Surface Area375 Ų
Heavy Atom Count79
Formal Charge0
Complexity2080
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

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