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Azaline

CAT: 0931-T25129Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T25129Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
134457-26-4
Target
Others, GNRH Receptor
Related Pathways
GPCR/G Protein, Others
Bioactivity
Azaline is a gonadorelin antagonist.
Smiles
CC(C)C[C@H](NC(=O)[C@@H](CCCCNc1nnc(N)[nH]1)NC(=O)[C@H](CCCCNc1nnc(N)[nH]1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
Molecular Formula
C74H106ClN23O12
Molecular Weight
1545.26
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Azaline

gonadorelin antagonist; RN & amino acid sequence given in first source

CAS Number134457-26-4
PubChem CID16132235
IUPAC Name(2S)-N-[(2R,4S,7R)-7-acetamido-2-amino-4-[[(2S)-2-amino-6-[(5-amino-1H-1,2,4-triazol-3-yl)amino]hexanoyl]-[(2S)-2-[[(2R)-2-amino-6-[(5-amino-1H-1,2,4-triazol-3-yl)amino]hexanoyl]amino]-4-methylpentanoyl]carbamoyl]-1-(4-chlorophenyl)-8-naphthalen-2-yl-3,6-dioxooctan-4-yl]-1-[(2S)-2-amino-6-(propan-2-ylamino)hexanoyl]-N-[(2S)-2-[[(2R)-2-amino-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxamide
Molecular FormulaC74H106ClN23O12
Molecular Weight1545.2
XLogP2.6
Topological Polar Surface Area568
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count27
Rotatable Bond Count44
Heavy Atom Count110
Formal Charge0
Complexity3010
SMILES
CC(C)C[C@@H](C(=O)N(C(=O)[C@H](CCCCNC1=NNC(=N1)N)N)C(=O)[C@](CC(=O)[C@@H](CC2=CC3=CC=CC=C3C=C2)NC(=O)C)(C(=O)[C@@H](CC4=CC=C(C=C4)Cl)N)N(C(=O)[C@@H]5CCCN5C(=O)[C@H](CCCCNC(C)C)N)C(=O)[C@H](CO)NC(=O)[C@@H](CC6=CN=CC=C6)N)NC(=O)[C@@H](CCCCNC7=NNC(=N7)N)N
InChI
InChI=1S/C74H106ClN23O12/c1-42(2)34-57(88-62(103)51(76)19-8-12-31-85-72-90-70(81)92-94-72)66(107)97(65(106)53(78)21-10-13-32-86-73-91-71(82)93-95-73)69(110)74(61(102)54(79)36-45-24-27-50(75)28-25-45,39-60(101)56(87-44(5)100)38-46-23-26-48-17-6-7-18-49(48)35-46)98(67(108)58(41-99)89-63(104)55(80)37-47-16-14-29-83-40-47)68(109)59-22-15-33-96(59)64(105)52(77)20-9-11-30-84-43(3)4/h6-7,14,16-18,23-29,35,40,42-43,51-59,84,99H,8-13,15,19-22,30-34,36-39,41,76-80H2,1-5H3,(H,87,100)(H,88,103)(H,89,104)(H4,81,85,90,92,94)(H4,82,86,91,93,95)/t51-,52+,53+,54-,55-,56-,57+,58+,59+,74+/m1/s1
InChIKey
XHCGTVHIQUXPRM-SSIREWOPSA-N
Chemical Structure
2D Structure
2D structure of Azaline
CAS: 134457-26-4
CID: 16132235
Formula: C74H106ClN23O12
MW: 1545.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1545.2
XLogP32.6
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count27
Rotatable Bond Count44
Exact Mass1543.8079836
Monoisotopic Mass1543.8079836
Topological Polar Surface Area568 Ų
Heavy Atom Count110
Formal Charge0
Complexity3010
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-P3317Azaline
HY-P10472Azaline B

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