General Information of the Compound
| Compound ID |
CP0944118
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| Compound Name |
(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(3S,9S,12S,15S,18S,21R,26R,29S,32S,38S,41S,47S)-32,38-bis(4-aminobutyl)-21-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-12,18-bis(3-amino-3-oxopropyl)-29,41-dibenzyl-2,8,11,14,17,20,28,31,34,37,40,43,46-tridecaoxo-9,15-di(propan-2-yl)-23,24-dithia-1,7,10,13,16,19,27,30,33,36,39,42,45-tridecazatricyclo[45.3.0.03,7]pentacontane-26-carbonyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
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| Structure |
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| Formula |
C142H208N36O30S2
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| Molecular Weight |
2963.582
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
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| InChI |
InChI=1S/C142H208N36O30S2/c1-80(2)66-91(146)119(185)165-101(69-85-34-15-10-16-35-85)129(195)170-105(73-89-74-152-79-156-89)132(198)169-104(72-88-48-50-90(179)51-49-88)131(197)172-107-78-210-209-77-106(133(199)161-95(52-55-112(147)180)123(189)168-102(70-86-36-17-11-18-37-86)128(194)160-94(42-23-26-60-145)122(188)166-99(67-81(3)4)126(192)164-98(43-27-61-153-142(150)151)137(203)176-63-29-45-109(176)139(205)178-65-31-47-111(178)141(207)208)171-130(196)103(71-87-38-19-12-20-39-87)167-121(187)93(41-22-25-59-144)157-115(183)75-154-120(186)92(40-21-24-58-143)159-127(193)100(68-84-32-13-9-14-33-84)158-116(184)76-155-135(201)108-44-28-62-175(108)138(204)110-46-30-64-177(110)140(206)118(83(7)8)174-125(191)97(54-57-114(149)182)163-136(202)117(82(5)6)173-124(190)96(162-134(107)200)53-56-113(148)181/h9-20,32-39,48-51,74,79-83,91-111,117-118,179H,21-31,40-47,52-73,75-78,143-146H2,1-8H3,(H2,147,180)(H2,148,181)(H2,149,182)(H,152,156)(H,154,186)(H,155,201)(H,157,183)(H,158,184)(H,159,193)(H,160,194)(H,161,199)(H,162,200)(H,163,202)(H,164,192)(H,165,185)(H,166,188)(H,167,187)(H,168,189)(H,169,198)(H,170,195)(H,171,196)(H,172,197)(H,173,190)(H,174,191)(H,207,208)(H4,150,151,153)/t91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,117-,118-/m0/s1
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| InChIKey |
HCIQMSLDYBLSJK-OLXGPMJOSA-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: PT01325, Melanocortin receptor 3
Protein ID: PT00914, Melanocortin receptor 4
Protein ID: PT01804, Melanocortin receptor 5
Protein ID: PT00911, Melanocyte-stimulating hormone receptor