General Information of the Compound
| Compound ID |
CP0947448
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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)-19,43-bis(1H-imidazol-5-ylmethyl)-10,34-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,49,51-heptadecaoxo-47,53-dithia-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,50-hexadecazatricyclo[26.17.9.048,52]tetrapentacont-48(52)-en-7-yl]acetic acid
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| Structure |
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| Formula |
C98H128N34O19S2
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| Molecular Weight |
2150.455
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| Canonical SMILES |
CCCC[C@@H]1NC(=O)[C@@H]2CSC3=C(SC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4cnc[nH]4)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]c4ccccc14)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2)C(=O)NC3=O
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| InChI |
InChI=1S/C98H128N34O19S2/c1-2-3-24-61-79(136)115-46-75(133)118-70(39-55-44-107-49-116-55)88(145)124-66(35-51-18-6-4-7-19-51)84(141)120-63(28-15-32-110-96(101)102)81(138)127-69(38-54-43-114-60-26-13-11-23-58(54)60)87(144)129-72(41-76(134)135)90(147)123-65(30-17-34-112-98(105)106)83(140)131-74-48-153-78-77(93(150)132-94(78)151)152-47-73(91(148)119-61)130-82(139)64(29-16-33-111-97(103)104)122-86(143)68(37-53-42-113-59-25-12-10-22-57(53)59)126-80(137)62(27-14-31-109-95(99)100)121-85(142)67(36-52-20-8-5-9-21-52)125-89(146)71(128-92(74)149)40-56-45-108-50-117-56/h4-13,18-23,25-26,42-45,49-50,61-74,113-114H,2-3,14-17,24,27-41,46-48H2,1H3,(H,107,116)(H,108,117)(H,115,136)(H,118,133)(H,119,148)(H,120,141)(H,121,142)(H,122,143)(H,123,147)(H,124,145)(H,125,146)(H,126,137)(H,127,138)(H,128,149)(H,129,144)(H,130,139)(H,131,140)(H,134,135)(H4,99,100,109)(H4,101,102,110)(H4,103,104,111)(H4,105,106,112)(H,132,150,151)/t61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-/m0/s1
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| InChIKey |
KXWAHHUIDLURNT-KHKKPXNASA-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