General Information of the Compound
| Compound ID |
CP0850921
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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-glutaminylarginyl-L-tyrosinyl-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 |
C94H137N29O26S
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| Molecular Weight |
2121.374
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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](Cc1ccc(O)cc1)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/C94H137N29O26S/c1-51(2)36-66(90(146)112-62(82(98)138)25-35-150-6)116-91(147)69(39-58-42-101-50-107-58)110-76(130)45-106-93(149)81(52(3)4)119-83(139)53(5)108-89(145)68(38-56-41-103-61-11-8-7-10-60(56)61)118-88(144)65(22-24-72(96)126)115-92(148)70(40-73(97)127)111-75(129)44-105-85(141)67(37-54-13-19-59(124)20-14-54)117-86(142)63(12-9-26-102-94(99)100)114-87(143)64(21-23-71(95)125)113-84(140)55-15-17-57(18-16-55)109-74(128)43-104-77(131)46-120-27-29-121(47-78(132)133)31-33-123(49-80(136)137)34-32-122(30-28-120)48-79(134)135/h7-8,10-11,13-20,41-42,50-53,62-70,81,103,124H,9,12,21-40,43-49H2,1-6H3,(H2,95,125)(H2,96,126)(H2,97,127)(H2,98,138)(H,101,107)(H,104,131)(H,105,141)(H,106,149)(H,108,145)(H,109,128)(H,110,130)(H,111,129)(H,112,146)(H,113,140)(H,114,143)(H,115,148)(H,116,147)(H,117,142)(H,118,144)(H,119,139)(H,132,133)(H,134,135)(H,136,137)(H4,99,100,102)/t53-,62-,63-,64-,65-,66-,67-,68-,69-,70-,81-/m0/s1
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| InChIKey |
OOSOTKAEQJYYKR-FSXDWIACSA-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