General Information of the Compound
| Compound ID |
CP0862816
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| Compound Name |
(4R,7S,10S,13S,16S,19R,22S,25S,28S,31S)-13,25-bis((1H-indol-3-yl)methyl)-16-(3-amino-3-oxopropyl)-31-((S)-1-(2-((S)-1-((R)-1,6-diamino-1-oxohexan-2-ylamino)-1-oxopropan-2-ylamino)-2-oxoethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-ylcarbamoyl)-7,28-bis(3-guanidinopropyl)-22-(4-hydroxybenzyl)-10-((R)-1-hydroxyethyl)-4,19-bis(mercaptomethyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3,6,9,12,15,18,21,24,27,30-decaazatetratriacontan-34-oic acid
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| Structure |
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| Formula |
C85H119N25O21S2
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| Molecular Weight |
1891.175
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| Canonical SMILES |
CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)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](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)O
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| InChI |
InChI=1S/C85H119N25O21S2/c1-43(72(120)100-56(71(88)119)16-8-9-31-86)98-68(116)40-97-73(121)61(34-46-19-23-50(113)24-20-46)105-75(123)60(28-30-69(117)118)103-74(122)57(17-10-32-93-84(89)90)101-79(127)63(36-48-38-95-54-14-6-4-12-52(48)54)107-78(126)62(35-47-21-25-51(114)26-22-47)106-82(130)66(42-133)109-76(124)59(27-29-67(87)115)104-80(128)64(37-49-39-96-55-15-7-5-13-53(49)55)108-83(131)70(44(2)111)110-77(125)58(18-11-33-94-85(91)92)102-81(129)65(41-132)99-45(3)112/h4-7,12-15,19-26,38-39,43-44,56-66,70,95-96,111,113-114,132-133H,8-11,16-18,27-37,40-42,86H2,1-3H3,(H2,87,115)(H2,88,119)(H,97,121)(H,98,116)(H,99,112)(H,100,120)(H,101,127)(H,102,129)(H,103,122)(H,104,128)(H,105,123)(H,106,130)(H,107,126)(H,108,131)(H,109,124)(H,110,125)(H,117,118)(H4,89,90,93)(H4,91,92,94)/t43-,44+,56+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,70-/m0/s1
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| InChIKey |
VUGKUGXEDHMLTB-AYSNKSKXSA-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