General Information of the Compound
| Compound ID |
CP0906751
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| Compound Name |
(3S,6S,9S,15S,18S,21R)-9-((1H-indol-3-yl)methyl)-3-((S)-1-amino-1-oxo-3-phenylpropan-2-ylcarbamoyl)-15-(4-hydroxybenzyl)-18-methyl-6-(2-(methylthio)ethyl)-5,8,11,14,17,20-hexaoxo-21-(2-(4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclododecan-1-yl)acetamido)-4,7,10,13,16,19-hexaazatetracosane-1,24-dioic acid
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| Formula |
C64H86N14O20S
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| Molecular Weight |
1403.537
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](CCC(=O)O)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C64H86N14O20S/c1-38(68-61(95)45(16-17-53(82)83)69-52(81)34-75-19-21-76(35-55(86)87)23-25-78(37-57(90)91)26-24-77(22-20-75)36-56(88)89)59(93)73-48(29-40-12-14-42(79)15-13-40)60(94)67-33-51(80)70-49(30-41-32-66-44-11-7-6-10-43(41)44)63(97)71-46(18-27-99-2)62(96)74-50(31-54(84)85)64(98)72-47(58(65)92)28-39-8-4-3-5-9-39/h3-15,32,38,45-50,66,79H,16-31,33-37H2,1-2H3,(H2,65,92)(H,67,94)(H,68,95)(H,69,81)(H,70,80)(H,71,97)(H,72,98)(H,73,93)(H,74,96)(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91)/t38-,45+,46-,47-,48-,49-,50-/m0/s1
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| InChIKey |
CNOPQDIAEPNKGY-ZCMAIKNQSA-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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| ChEMBL ID | |||||||||||||||||||
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