General Information of the Compound
| Compound ID |
CP0952827
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| Compound Name |
2-[(1R,4S,7S,10S,13S,16S,19S,25S,28R,31S,34S,37S,40S,43S)-16,40-dibenzyl-25-butyl-4,13,31,37-tetrakis(3-carbamimidamidopropyl)-53-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethylcarbamoyloxymethyl]-19,43-bis(1H-imidazol-5-ylmethyl)-10,34-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45-pentadecaoxo-47,59-dithia-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,61,62-heptadecazapentacyclo[26.17.15.248,58.049,57.052,54]dohexaconta-48(62),49(57),58(61)-trien-7-yl]acetic acid
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| Structure |
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| Formula |
C134H165N37O27S2
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| Molecular Weight |
2790.16
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| Canonical SMILES |
CCCC[C@@H]1NC(=O)[C@@H]2CSc3nnc(c4c3CCC3C(CC4)C3COC(=O)NCCOCCOCCNC(=O)c3ccc4c(c3)C(=O)OC43c4ccc(O)cc4Oc4cc(O)ccc43)SC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
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| InChI |
InChI=1S/C134H165N37O27S2/c1-2-3-24-93-112(178)153-65-109(174)156-102(56-76-63-143-69-154-76)121(187)162-98(51-71-18-6-4-7-19-71)117(183)158-95(28-15-42-147-130(137)138)114(180)165-101(55-75-62-152-92-26-13-11-23-81(75)92)120(186)167-104(60-110(175)176)123(189)161-97(30-17-44-149-132(141)142)116(182)169-106-68-200-127-85-37-35-83-82(87(83)66-196-133(193)150-46-48-195-50-49-194-47-45-145-111(177)73-31-38-88-86(53-73)128(192)198-134(88)89-39-32-78(172)58-107(89)197-108-59-79(173)33-40-90(108)134)34-36-84(85)126(170-171-127)199-67-105(124(190)157-93)168-115(181)96(29-16-43-148-131(139)140)160-119(185)100(54-74-61-151-91-25-12-10-22-80(74)91)164-113(179)94(27-14-41-146-129(135)136)159-118(184)99(52-72-20-8-5-9-21-72)163-122(188)103(166-125(106)191)57-77-64-144-70-155-77/h4-13,18-23,25-26,31-33,38-40,53,58-59,61-64,69-70,82-83,87,93-106,151-152,172-173H,2-3,14-17,24,27-30,34-37,41-52,54-57,60,65-68H2,1H3,(H,143,154)(H,144,155)(H,145,177)(H,150,193)(H,153,178)(H,156,174)(H,157,190)(H,158,183)(H,159,184)(H,160,185)(H,161,189)(H,162,187)(H,163,188)(H,164,179)(H,165,180)(H,166,191)(H,167,186)(H,168,181)(H,169,182)(H,175,176)(H4,135,136,146)(H4,137,138,147)(H4,139,140,148)(H4,141,142,149)/t82?,83?,87?,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-/m0/s1
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| InChIKey |
QCXXYYAQEUNASC-MNUZRXMESA-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