General Information of the Compound
| Compound ID |
CP0387348
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| Compound Name |
2-[4-[2-[[6-[[1,5-bis[3-[(2R,5S,8S,14R)-5-(3-carbamimidamidopropyl)-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-1,5-dioxopentan-3-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
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| Structure |
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| Formula |
C99H136N24O22
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| Molecular Weight |
2014.323
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| Canonical SMILES |
CN1[C@H](CCCNC(=O)CC(CC(=O)NCCC[C@H]2N(C)C(=O)[C@@H](Cc3ccc(O)cc3)NC(=O)CNC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@H](CCCN=C(N)N)NC2=O)NC(=O)CCCCCNC(=O)CN2CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCC(=O)N[C@H](Cc2ccc(O)cc2)C1=O
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| InChI |
InChI=1S/C99H136N24O22/c1-118-79(94(142)114-73(18-10-38-107-98(100)101)92(140)116-75(52-64-23-29-66-14-5-7-16-68(66)48-64)90(138)109-56-84(129)112-77(96(118)144)50-62-25-31-71(124)32-26-62)20-12-36-104-82(127)54-70(111-81(126)22-4-3-9-35-106-86(131)58-120-40-42-121(59-87(132)133)44-46-123(61-89(136)137)47-45-122(43-41-120)60-88(134)135)55-83(128)105-37-13-21-80-95(143)115-74(19-11-39-108-99(102)103)93(141)117-76(53-65-24-30-67-15-6-8-17-69(67)49-65)91(139)110-57-85(130)113-78(97(145)119(80)2)51-63-27-33-72(125)34-28-63/h5-8,14-17,23-34,48-49,70,73-80,124-125H,3-4,9-13,18-22,35-47,50-61H2,1-2H3,(H,104,127)(H,105,128)(H,106,131)(H,109,138)(H,110,139)(H,111,126)(H,112,129)(H,113,130)(H,114,142)(H,115,143)(H,116,140)(H,117,141)(H,132,133)(H,134,135)(H,136,137)(H4,100,101,107)(H4,102,103,108)/t73-,74-,75-,76-,77+,78+,79+,80+/m0/s1
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| InChIKey |
LRSGSEDMUZQVFP-OAWCADRNSA-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