General Information of the Compound
| Compound ID |
CP0866295
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| Compound Name |
(S)-N1-((2R,5S,8S,11S,14S,17S,29R)-8-((1H-indol-3-yl)methyl)-33-amino-17-benzyl-29-carbamoyl-11-(3-guanidinopropyl)-5-(4-hydroxybenzyl)-14-isopropyl-1-mercapto-3,6,9,12,15,18,21,27-octaoxo-25-oxa-4,7,10,13,16,19,22,28-octaazatritriacontan-2-yl)-2-((2S,5S,8S,11R)-2-((1H-indol-3-yl)methyl)-8-(aminomethyl)-5-((R)-1-hydroxyethyl)-11-(mercaptomethyl)-4,7,10,13-tetraoxo-3,6,9,12-tetraazatetradecanamido)pentanediamide
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| Structure |
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| Formula |
C83H117N23O19S2
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| Molecular Weight |
1805.125
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| Canonical SMILES |
CC(=O)N[C@@H](CS)C(=O)N[C@@H](CN)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)C(C)C)[C@@H](C)O
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| InChI |
InChI=1S/C83H117N23O19S2/c1-44(2)69(81(123)101-59(33-47-15-6-5-7-16-47)72(114)94-40-67(111)90-31-32-125-41-68(112)96-56(71(87)113)21-12-13-29-84)105-74(116)57(22-14-30-91-83(88)89)97-76(118)61(35-49-38-92-54-19-10-8-17-52(49)54)100-75(117)60(34-48-23-25-51(109)26-24-48)99-80(122)65(43-127)104-73(115)58(27-28-66(86)110)98-77(119)62(36-50-39-93-55-20-11-9-18-53(50)55)102-82(124)70(45(3)107)106-78(120)63(37-85)103-79(121)64(42-126)95-46(4)108/h5-11,15-20,23-26,38-39,44-45,56-65,69-70,92-93,107,109,126-127H,12-14,21-22,27-37,40-43,84-85H2,1-4H3,(H2,86,110)(H2,87,113)(H,90,111)(H,94,114)(H,95,108)(H,96,112)(H,97,118)(H,98,119)(H,99,122)(H,100,117)(H,101,123)(H,102,124)(H,103,121)(H,104,115)(H,105,116)(H,106,120)(H4,88,89,91)/t45-,56-,57+,58+,59+,60+,61+,62+,63+,64+,65+,69+,70+/m1/s1
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| InChIKey |
VGUFCQMUVOAEKF-GLYQEPKOSA-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