General Information of the Compound
| Compound ID |
CP0944134
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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-9,15-bis(hydroxymethyl)-2,8,11,14,17,20,28,31,34,37,40,43,46-tridecaoxo-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 |
C138H200N36O32S2
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| Molecular Weight |
2939.472
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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](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)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/C138H200N36O32S2/c1-78(2)62-87(142)115(183)161-97(65-81-30-11-6-12-31-81)125(193)166-101(69-85-70-148-77-152-85)128(196)165-100(68-84-44-46-86(177)47-45-84)127(195)170-105-76-208-207-75-104(130(198)158-91(48-51-110(143)178)119(187)164-98(66-82-32-13-7-14-33-82)124(192)156-90(38-19-22-56-141)118(186)162-95(63-79(3)4)122(190)160-94(39-23-57-149-138(146)147)133(201)172-59-25-42-108(172)136(204)174-61-27-43-109(174)137(205)206)169-126(194)99(67-83-34-15-8-16-35-83)163-117(185)89(37-18-21-55-140)153-113(181)71-150-116(184)88(36-17-20-54-139)155-123(191)96(64-80-28-9-5-10-29-80)154-114(182)72-151-132(200)106-40-24-58-171(106)135(203)107-41-26-60-173(107)134(202)103(74-176)168-121(189)93(50-53-112(145)180)157-129(197)102(73-175)167-120(188)92(159-131(105)199)49-52-111(144)179/h5-16,28-35,44-47,70,77-79,87-109,175-177H,17-27,36-43,48-69,71-76,139-142H2,1-4H3,(H2,143,178)(H2,144,179)(H2,145,180)(H,148,152)(H,150,184)(H,151,200)(H,153,181)(H,154,182)(H,155,191)(H,156,192)(H,157,197)(H,158,198)(H,159,199)(H,160,190)(H,161,183)(H,162,186)(H,163,185)(H,164,187)(H,165,196)(H,166,193)(H,167,188)(H,168,189)(H,169,194)(H,170,195)(H,205,206)(H4,146,147,149)/t87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-/m0/s1
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| InChIKey |
MENIABFEGRBVAB-OXOGCWQMSA-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