General Information of the Compound
| Compound ID |
CP0940785
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| Compound Name |
N-[(3beta,5beta)-3-[[[[[4,7,10-Tris(carboxymethyl)-1,4,7,10-tetraazacyclododec-1-yl]acetyl]amino]acetyl]amino]-cholan-24-yl]-L-glutaminyl-L-tryptophyl-L-alanyl-L-valyl-glycyl-L-histidyl-L-leucyl-L-methioninamide
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| Structure |
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| Formula |
C85H133N19O18S
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| Molecular Weight |
1741.181
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](NC(=O)CNC(=O)CN5CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC5)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C)C(N)=O
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| InChI |
InChI=1S/C85H133N19O18S/c1-49(2)36-65(81(120)97-63(77(87)116)24-35-123-9)98-82(121)67(39-56-41-88-48-92-56)96-71(108)43-91-83(122)76(50(3)4)100-78(117)52(6)93-80(119)66(37-53-40-89-62-13-11-10-12-57(53)62)99-79(118)64(19-20-68(86)105)95-69(106)21-14-51(5)59-17-18-60-58-16-15-54-38-55(22-25-84(54,7)61(58)23-26-85(59,60)8)94-70(107)42-90-72(109)44-101-27-29-102(45-73(110)111)31-33-104(47-75(114)115)34-32-103(30-28-101)46-74(112)113/h10-13,40-41,48-52,54-55,58-61,63-67,76,89H,14-39,42-47H2,1-9H3,(H2,86,105)(H2,87,116)(H,88,92)(H,90,109)(H,91,122)(H,93,119)(H,94,107)(H,95,106)(H,96,108)(H,97,120)(H,98,121)(H,99,118)(H,100,117)(H,110,111)(H,112,113)(H,114,115)/t51-,52+,54-,55+,58+,59-,60+,61+,63+,64+,65+,66+,67+,76+,84+,85-/m1/s1
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| InChIKey |
LRHXKHDPQWUOGB-OHMGKKICSA-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