General Information of the Compound
| Compound ID |
CP0501363
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| Compound Name |
2-[4-[2-[[6-[[(2S)-1,4-bis[[2-[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]-2-oxoethyl]amino]-1,4-dioxobutan-2-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 |
C102H140N26O24
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| Molecular Weight |
2114.4
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| Canonical SMILES |
CN1[C@H](CCCNC(=O)CNC(=O)C[C@H](NC(=O)CCCCCNC(=O)CN2CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC2)C(=O)NCC(=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)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/C102H140N26O24/c1-123-80(97(149)119-73(18-10-38-110-101(103)104)95(147)121-75(52-65-23-29-67-14-5-7-16-69(67)48-65)92(144)114-57-86(135)117-78(99(123)151)50-63-25-31-71(129)32-26-63)20-12-36-107-84(133)55-112-83(132)54-77(116-82(131)22-4-3-9-35-109-88(137)59-125-40-42-126(60-89(138)139)44-46-128(62-91(142)143)47-45-127(43-41-125)61-90(140)141)94(146)113-56-85(134)108-37-13-21-81-98(150)120-74(19-11-39-111-102(105)106)96(148)122-76(53-66-24-30-68-15-6-8-17-70(68)49-66)93(145)115-58-87(136)118-79(100(152)124(81)2)51-64-27-33-72(130)34-28-64/h5-8,14-17,23-34,48-49,73-81,129-130H,3-4,9-13,18-22,35-47,50-62H2,1-2H3,(H,107,133)(H,108,134)(H,109,137)(H,112,132)(H,113,146)(H,114,144)(H,115,145)(H,116,131)(H,117,135)(H,118,136)(H,119,149)(H,120,150)(H,121,147)(H,122,148)(H,138,139)(H,140,141)(H,142,143)(H4,103,104,110)(H4,105,106,111)/t73-,74-,75-,76-,77-,78+,79+,80+,81+/m0/s1
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| InChIKey |
NXFNBOOFOKGEFL-OQXDTDKJSA-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