General Information of the Compound
| Compound ID |
CP0963744
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| Compound Name |
(2S)-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-acetamido-1-[[(2S)-4-amino-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-2,4-dimethyl-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-[4-(2-acetamidoethoxy)phenyl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxo-3-sulfanylbutan-2-yl]-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-methyl-3-sulfanylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanediamide
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| Structure |
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| Formula |
C86H122N20O21S2
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| Molecular Weight |
1836.175
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| Canonical SMILES |
CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CC(C)C)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCNC(C)=O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O
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| InChI |
InChI=1S/C86H122N20O21S2/c1-44(2)42-86(11,83(126)103-57(22-16-17-33-92-46(4)108)73(116)100-64(41-68(90)114)78(121)98-60(72(91)115)40-67(89)113)106-79(122)62(38-50-23-26-51-18-12-13-19-52(51)36-50)99-76(119)61(37-49-24-27-54(28-25-49)127-35-34-93-47(5)109)102-82(125)71(85(9,10)129)105-75(118)59(30-32-66(88)112)96-77(120)63(39-53-43-94-56-21-15-14-20-55(53)56)101-80(123)69(45(3)107)104-74(117)58(29-31-65(87)111)97-81(124)70(84(7,8)128)95-48(6)110/h12-15,18-21,23-28,36,43-45,57-64,69-71,94,107,128-129H,16-17,22,29-35,37-42H2,1-11H3,(H2,87,111)(H2,88,112)(H2,89,113)(H2,90,114)(H2,91,115)(H,92,108)(H,93,109)(H,95,110)(H,96,120)(H,97,124)(H,98,121)(H,99,119)(H,100,116)(H,101,123)(H,102,125)(H,103,126)(H,104,117)(H,105,118)(H,106,122)/t45-,57+,58+,59+,60+,61+,62+,63+,64+,69+,70-,71-,86+/m1/s1
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| InChIKey |
MJMQKFZRKSCBCX-GXMLWCPKSA-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