General Information of the Compound
| Compound ID |
CP0955456
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| Compound Name |
(2S)-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[[1-[[(2S)-6-acetamido-1-[[(2S)-4-amino-1-[(3-amino-3-oxopropyl)amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-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 |
C79H110N18O19S2
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| Molecular Weight |
1679.99
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| Canonical SMILES |
COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)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](Cc2ccc3ccccc3c2)C(=O)NC(C)(C)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCCC(N)=O)cc1
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| InChI |
InChI=1S/C79H110N18O19S2/c1-41(98)63(95-68(107)53(28-30-59(80)101)89-74(113)64(78(6,7)117)87-43(3)100)73(112)92-57(38-48-40-86-51-20-14-13-19-50(48)51)71(110)88-54(29-31-60(81)102)69(108)96-65(79(8,9)118)75(114)93-55(36-44-23-26-49(116-10)27-24-44)70(109)90-56(37-45-22-25-46-17-11-12-18-47(46)35-45)72(111)97-77(4,5)76(115)94-52(21-15-16-33-84-42(2)99)67(106)91-58(39-62(83)104)66(105)85-34-32-61(82)103/h11-14,17-20,22-27,35,40-41,52-58,63-65,86,98,117-118H,15-16,21,28-34,36-39H2,1-10H3,(H2,80,101)(H2,81,102)(H2,82,103)(H2,83,104)(H,84,99)(H,85,105)(H,87,100)(H,88,110)(H,89,113)(H,90,109)(H,91,106)(H,92,112)(H,93,114)(H,94,115)(H,95,107)(H,96,108)(H,97,111)/t41-,52+,53+,54+,55+,56+,57+,58+,63+,64-,65-/m1/s1
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| InChIKey |
OUIPMNYLZPSQBA-QFMAMWGTSA-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