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Also known as: 83930-13-6, Somatorelin [inn], Unii-4ur7n9z9mm, 4ur7n9z9mm, Grf (1-44), human, Dtxsid40232828
Molecular Formula
C215H358N72O66S
Molecular Weight
5040  g/mol
InChI Key
JAHCMOSSKRAPEL-IBFVROBCSA-N

Somatorelin
Somatorelin has been used in trials studying the treatment of Aging, Elderly, Sleep Disorders, Hormone Deficiency, and Mild Cognitive Impairment.
1 2D Structure

Somatorelin

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(4S)-4-[[2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
2.1.2 InChI
InChI=1S/C215H358N72O66S/c1-24-106(15)166(285-174(318)112(21)251-193(337)145(91-163(309)310)270-173(317)109(18)249-175(319)119(218)86-115-49-53-117(293)54-50-115)208(352)278-142(87-114-39-27-26-28-40-114)200(344)287-168(113(22)292)209(353)279-144(90-157(225)301)199(343)283-150(99-291)204(348)274-141(88-116-51-55-118(294)56-52-116)197(341)261-126(47-37-78-243-214(235)236)181(325)260-122(42-30-32-73-217)192(336)284-165(105(13)14)206(350)277-137(82-101(5)6)178(322)247-95-160(304)253-129(58-65-152(220)296)185(329)272-140(85-104(11)12)196(340)282-147(96-288)202(346)252-111(20)172(316)256-124(45-35-76-241-212(231)232)180(324)259-121(41-29-31-72-216)184(328)271-139(84-103(9)10)195(339)273-138(83-102(7)8)194(338)266-133(61-68-155(223)299)190(334)276-146(92-164(311)312)201(345)286-167(107(16)25-2)207(351)268-135(71-80-354-23)191(335)281-148(97-289)203(347)262-127(48-38-79-244-215(237)238)182(326)264-131(59-66-153(221)297)187(331)263-128(57-64-151(219)295)177(321)246-94-159(303)254-130(62-69-161(305)306)186(330)280-149(98-290)205(349)275-143(89-156(224)300)198(342)267-132(60-67-154(222)298)188(332)265-134(63-70-162(307)308)189(333)258-120(43-33-74-239-210(227)228)176(320)245-93-158(302)248-108(17)170(314)255-123(44-34-75-240-211(229)230)179(323)250-110(19)171(315)257-125(46-36-77-242-213(233)234)183(327)269-136(169(226)313)81-100(3)4/h26-28,39-40,49-56,100-113,119-150,165-168,288-294H,24-25,29-38,41-48,57-99,216-218H2,1-23H3,(H2,219,295)(H2,220,296)(H2,221,297)(H2,222,298)(H2,223,299)(H2,224,300)(H2,225,301)(H2,226,313)(H,245,320)(H,246,321)(H,247,322)(H,248,302)(H,249,319)(H,250,323)(H,251,337)(H,252,346)(H,253,304)(H,254,303)(H,255,314)(H,256,316)(H,257,315)(H,258,333)(H,259,324)(H,260,325)(H,261,341)(H,262,347)(H,263,331)(H,264,326)(H,265,332)(H,266,338)(H,267,342)(H,268,351)(H,269,327)(H,270,317)(H,271,328)(H,272,329)(H,273,339)(H,274,348)(H,275,349)(H,276,334)(H,277,350)(H,278,352)(H,279,353)(H,280,330)(H,281,335)(H,282,340)(H,283,343)(H,284,336)(H,285,318)(H,286,345)(H,287,344)(H,305,306)(H,307,308)(H,309,310)(H,311,312)(H4,227,228,239)(H4,229,230,240)(H4,231,232,241)(H4,233,234,242)(H4,235,236,243)(H4,237,238,244)/t106-,107-,108-,109-,110-,111-,112-,113+,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,165-,166-,167-,168-/m0/s1
2.1.3 InChI Key
JAHCMOSSKRAPEL-IBFVROBCSA-N
2.1.4 Canonical SMILES
CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(CCSC)C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)N)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(CC3=CC=C(C=C3)O)N
2.1.5 Isomeric SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC3=CC=C(C=C3)O)N
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 83930-13-6

2. Somatorelin [inn]

3. Unii-4ur7n9z9mm

4. 4ur7n9z9mm

5. Grf (1-44), Human

6. Dtxsid40232828

7. Growth Hormone-releasing Factor (human)

2.3 Create Date
2007-07-03
3 Chemical and Physical Properties
Molecular Weight 5040 g/mol
Molecular Formula C215H358N72O66S
XLogP3-27.2
Hydrogen Bond Donor Count83
Hydrogen Bond Acceptor Count76
Rotatable Bond Count183
Exact Mass5038.6658354 g/mol
Monoisotopic Mass5036.6591258 g/mol
Topological Polar Surface Area2360 Ų
Heavy Atom Count354
Formal Charge0
Complexity12500
Isotope Atom Count0
Defined Atom Stereocenter Count44
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
4 Pharmacology and Biochemistry
4.1 ATC Code

V04CD05

S76 | LUXPHARMA | Pharmaceuticals Marketed in Luxembourg | Pharmaceuticals marketed in Luxembourg, as published by d'Gesondheetskeess (CNS, la caisse nationale de sante, www.cns.lu), mapped by name to structures using CompTox by R. Singh et al. (in prep.). List downloaded from https://cns.public.lu/en/legislations/textes-coordonnes/liste-med-comm.html. Dataset DOI:10.5281/zenodo.4587355


V - Various

V04 - Diagnostic agents

V04C - Other diagnostic agents

V04CD - Tests for pituitary function

V04CD05 - Somatorelin


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