General Information of the Compound
| Compound ID |
CP0902697
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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-D-tyrosinyl-L-glutaminyl-L-tryptophyl-L-alanyl-L-valyl-betaalanyl-L-histidyl-L-phenylalanyl-L-norleucinamide
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| Structure |
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| Formula |
C82H110N20O20
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| Molecular Weight |
1695.902
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| Canonical SMILES |
CCCCC(NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCNC(=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](Cc1ccc(O)cc1)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/C82H110N20O20/c1-5-6-15-60(74(84)114)93-79(119)63(37-51-12-8-7-9-13-51)96-81(121)65(40-56-42-85-48-89-56)92-67(105)27-28-86-82(122)73(49(2)3)98-75(115)50(4)90-78(118)64(39-54-41-87-59-16-11-10-14-58(54)59)97-77(117)61(25-26-66(83)104)94-80(120)62(38-52-17-23-57(103)24-18-52)95-76(116)53-19-21-55(22-20-53)91-68(106)43-88-69(107)44-99-29-31-100(45-70(108)109)33-35-102(47-72(112)113)36-34-101(32-30-99)46-71(110)111/h7-14,16-24,41-42,48-50,60-65,73,87,103H,5-6,15,25-40,43-47H2,1-4H3,(H2,83,104)(H2,84,114)(H,85,89)(H,86,122)(H,88,107)(H,90,118)(H,91,106)(H,92,105)(H,93,119)(H,94,120)(H,95,116)(H,96,121)(H,97,117)(H,98,115)(H,108,109)(H,110,111)(H,112,113)/t50-,60?,61-,62+,63-,64-,65-,73-/m0/s1
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| InChIKey |
RPQISPUJVMKYBF-MGSNYZFBSA-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