General Information of the Compound
| Compound ID |
CP0888497
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| Compound Name |
N-[[3beta,5beta,12alpha)-3-[[[4,7,10-Tris[carboxymethyl)-1,4,7,10-tetraazacyclododec-l-yl]acetyl]amino]-glycyl-4-aminobenzoyl-L-histidyl-L-tryptophyl-L-alanyl-L-valyl-glycyl-L-histidyl-L-leucyl-L-methioninamide
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| Structure |
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| Formula |
C69H98N20O17S
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| Molecular Weight |
1511.733
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)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/C69H98N20O17S/c1-40(2)25-51(66(103)81-50(62(70)99)15-24-107-6)83-67(104)53(27-46-30-71-38-76-46)80-56(91)33-75-69(106)61(41(3)4)85-63(100)42(5)78-65(102)52(26-44-29-73-49-10-8-7-9-48(44)49)84-68(105)54(28-47-31-72-39-77-47)82-64(101)43-11-13-45(14-12-43)79-55(90)32-74-57(92)34-86-16-18-87(35-58(93)94)20-22-89(37-60(97)98)23-21-88(19-17-86)36-59(95)96/h7-14,29-31,38-42,50-54,61,73H,15-28,32-37H2,1-6H3,(H2,70,99)(H,71,76)(H,72,77)(H,74,92)(H,75,106)(H,78,102)(H,79,90)(H,80,91)(H,81,103)(H,82,101)(H,83,104)(H,84,105)(H,85,100)(H,93,94)(H,95,96)(H,97,98)/t42-,50-,51-,52-,53-,54-,61-/m0/s1
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| InChIKey |
HQOWSGCHFDUVDS-CKVPQDABSA-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