General Information of the Compound
| Compound ID |
CP0949450
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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-L-tryptophyl-L-serinyl-L-valyl-D-alanyl-L-histidyl-L-leucyl-L-methioninamide
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| Structure |
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| Formula |
C69H101N19O18S
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| Molecular Weight |
1516.749
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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)[C@@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)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/C69H101N19O18S/c1-39(2)28-51(67(104)79-49(61(71)98)18-27-107-7)82-68(105)53(30-46-32-72-38-75-46)81-62(99)41(5)77-69(106)60(40(3)4)84-63(100)42(6)76-66(103)52(29-44-31-73-48-11-9-8-10-47(44)48)83-65(102)50(16-17-54(70)89)80-64(101)43-12-14-45(15-13-43)78-55(90)33-74-56(91)34-85-19-21-86(35-57(92)93)23-25-88(37-59(96)97)26-24-87(22-20-85)36-58(94)95/h8-15,31-32,38-42,49-53,60,73H,16-30,33-37H2,1-7H3,(H2,70,89)(H2,71,98)(H,72,75)(H,74,91)(H,76,103)(H,77,106)(H,78,90)(H,79,104)(H,80,101)(H,81,99)(H,82,105)(H,83,102)(H,84,100)(H,92,93)(H,94,95)(H,96,97)/t41-,42+,49+,50+,51+,52+,53+,60+/m1/s1
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| InChIKey |
RFHCKCBFHQMFFW-BFLJAQKRSA-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