General Information of the Compound
| Compound ID |
CP0959506
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| Compound Name |
(4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,37S,40S,43R,48R,51S,54S,57S,60S,63S,66S,69S,72S,75S,81R)-43-amino-25,40-bis(4-aminobutyl)-54,69-dibenzyl-16,57,66-tris[(2S)-butan-2-yl]-81-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-1-carbamoyloxy-3-(1H-indol-3-yl)propan-2-yl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-48-[[2-[[2-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]-63,75-bis(3-carbamimidamidopropyl)-19,72-bis(2-carboxyethyl)-51-[(1R)-1-hydroxyethyl]-10,13,22,28-tetrakis(hydroxymethyl)-37-(1H-indol-3-ylmethyl)-31-methyl-7-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,50,53,56,59,62,65,68,71,74,77,80-tetracosaoxo-60-propan-2-yl-1,2,45,46-tetrathia-5,8,11,14,17,20,23,26,29,32,35,38,41,49,52,55,58,61,64,67,70,73,76,79-tetracosazacyclodooctacontane-4-carboxylic acid
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| Structure |
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| Formula |
C208H319N61O55S4
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| Molecular Weight |
4682.48
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)N[C@H](COC(N)=O)Cc2c[nH]c3ccccc23)C(C)C)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O
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| InChI |
InChI=1S/C208H319N61O55S4/c1-19-108(12)164-196(314)248-136(60-42-76-227-207(220)221)182(300)264-163(107(10)11)195(313)267-166(110(14)21-3)197(315)254-143(81-116-46-26-23-27-47-116)187(305)268-167(114(18)275)199(317)261-152(174(292)232-89-155(277)231-90-157(279)241-146(94-270)188(306)244-134(58-40-74-225-205(216)217)179(297)255-145(201(319)320)85-120-88-230-129-53-33-30-50-125(120)129)102-326-325-100-126(211)170(288)242-132(54-34-36-70-209)177(295)252-144(84-119-87-229-128-52-32-29-49-124(119)128)172(290)233-91-156(278)236-111(15)169(287)256-147(95-271)189(307)243-133(55-35-37-71-210)180(298)257-148(96-272)190(308)246-138(67-69-161(284)285)183(301)265-165(109(13)20-2)198(316)259-150(98-274)192(310)258-149(97-273)191(309)250-140(79-105(6)7)185(303)262-153(202(321)322)103-328-327-101-151(173(291)235-92-158(280)240-131(57-39-73-224-204(214)215)176(294)245-137(66-68-160(282)283)181(299)251-142(186(304)266-164)80-115-44-24-22-25-45-115)260-184(302)139(78-104(4)5)249-178(296)135(59-41-75-226-206(218)219)247-194(312)162(106(8)9)263-159(281)93-234-171(289)141(82-117-62-64-122(276)65-63-117)253-193(311)154-61-43-77-269(154)200(318)113(17)238-168(286)112(16)237-175(293)130(56-38-72-223-203(212)213)239-121(99-324-208(222)323)83-118-86-228-127-51-31-28-48-123(118)127/h22-33,44-53,62-65,86-88,104-114,121,126,130-154,162-167,228-230,239,270-276H,19-21,34-43,54-61,66-85,89-103,209-211H2,1-18H3,(H2,222,323)(H,231,277)(H,232,292)(H,233,290)(H,234,289)(H,235,291)(H,236,278)(H,237,293)(H,238,286)(H,240,280)(H,241,279)(H,242,288)(H,243,307)(H,244,306)(H,245,294)(H,246,308)(H,247,312)(H,248,314)(H,249,296)(H,250,309)(H,251,299)(H,252,295)(H,253,311)(H,254,315)(H,255,297)(H,256,287)(H,257,298)(H,258,310)(H,259,316)(H,260,302)(H,261,317)(H,262,303)(H,263,281)(H,264,300)(H,265,301)(H,266,304)(H,267,313)(H,268,305)(H,282,283)(H,284,285)(H,319,320)(H,321,322)(H4,212,213,223)(H4,214,215,224)(H4,216,217,225)(H4,218,219,226)(H4,220,221,227)/t108-,109-,110-,111-,112-,113-,114+,121-,126-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,162-,163-,164-,165-,166-,167-/m0/s1
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| InChIKey |
HSONKBDDRYITGA-BKTFHFEMSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT05534, Relaxin-3 receptor 1
Protein ID: PT06233, Relaxin-3 receptor 2