Azaline

CAT: 0013-GTR19199464Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19199464Size:25 mg

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Description

Azaline is a synthetic peptide antagonist of gonadorelin (GnRH) . It is utilized in research to investigate the GnRH receptor's role in reproductive endocrinology, supporting both in vitro binding assays and in vivo physiological studies.

CAS Number

134457-26-4

Field of Research

Pharmacology & Drug Discovery

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

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

Azaline

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

CAS Number	134457-26-4
PubChem CID	16132235
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 Formula	C74H106ClN23O12
Molecular Weight	1545.2
XLogP	2.6
Topological Polar Surface Area	568
Hydrogen Bond Donor Count	16
Hydrogen Bond Acceptor Count	27
Rotatable Bond Count	44
Heavy Atom Count	110
Formal Charge	0
Complexity	3010

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

CAS: 134457-26-4

CID: 16132235

Formula: C74H106ClN23O12

MW: 1545.2

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	1545.2
XLogP3	2.6
Hydrogen Bond Donor Count	16
Hydrogen Bond Acceptor Count	27
Rotatable Bond Count	44
Exact Mass	1543.8079836
Monoisotopic Mass	1543.8079836
Topological Polar Surface Area	568 Å²
Heavy Atom Count	110
Formal Charge	0
Complexity	3010
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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