General Information of the Compound
| Compound ID |
CP0873020
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| Compound Name |
N-[(3beta,5beta,12alpha)-3-[[[4,7,10-Tris(carboxymethyl)-1,4,7,10-tetraazacyclododec-1-yl]acetyl]amino]-glycyl-4-aminobenzoyl-L-glutaminyl-Larginyl-L-leucyl-glycyl-L-asparginyl-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 |
C91H139N29O25S
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| Molecular Weight |
2071.358
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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)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)c1ccc(NC(=O)CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1)C(C)C)C(N)=O
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| InChI |
InChI=1S/C91H139N29O25S/c1-49(2)34-63(113-83(138)60(14-11-24-99-91(96)97)111-84(139)61(19-21-68(92)121)110-81(136)53-15-17-55(18-16-53)106-71(124)41-101-74(127)44-117-25-27-118(45-75(128)129)29-31-120(47-77(132)133)32-30-119(28-26-117)46-76(130)131)82(137)102-42-72(125)108-67(38-70(94)123)89(144)112-62(20-22-69(93)122)85(140)115-65(36-54-39-100-58-13-10-9-12-57(54)58)86(141)105-52(7)80(135)116-78(51(5)6)90(145)103-43-73(126)107-66(37-56-40-98-48-104-56)88(143)114-64(35-50(3)4)87(142)109-59(79(95)134)23-33-146-8/h9-10,12-13,15-18,39-40,48-52,59-67,78,100H,11,14,19-38,41-47H2,1-8H3,(H2,92,121)(H2,93,122)(H2,94,123)(H2,95,134)(H,98,104)(H,101,127)(H,102,137)(H,103,145)(H,105,141)(H,106,124)(H,107,126)(H,108,125)(H,109,142)(H,110,136)(H,111,139)(H,112,144)(H,113,138)(H,114,143)(H,115,140)(H,116,135)(H,128,129)(H,130,131)(H,132,133)(H4,96,97,99)/t52-,59-,60-,61-,62-,63-,64-,65-,66-,67-,78-/m0/s1
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| InChIKey |
WYLZWDCWWLEQIK-VUULYKOQSA-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