General Information of the Compound
| Compound ID |
CP0962763
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| Compound Name |
(3S)-4-[[(9R,15S,18S,21S,24S,30S,33S,36R,39S,42S,48S,54S,57S,60R)-24-(2-amino-2-oxoethyl)-60-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-42-benzhydryl-57-[(1R)-1-hydroxyethyl]-54-(1H-indol-3-ylmethyl)-18,33,39-tris(2-methylpropyl)-4,10,16,19,22,25,31,34,37,40,43,49,52,55,58,65,68-heptadecaoxo-21-propan-2-yl-7,62,71-trithia-1,3,11,17,20,23,26,32,35,38,41,44,50,53,56,59,66-heptadecazahexacyclo[34.31.5.13,66.011,15.026,30.044,48]triheptacontan-9-yl]amino]-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C111H162N28O26S3
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| Molecular Weight |
2400.888
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| Canonical SMILES |
CC(C)C[C@@H]1NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C(c2ccccc2)c2ccccc2)NC1=O
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| InChI |
InChI=1S/C111H162N28O26S3/c1-58(2)44-71-96(151)128-78-53-167-42-35-86(144)135-55-134(56-136(57-135)87(145)36-43-168-54-79(130-97(152)75(49-88(146)147)124-95(150)70(122-94(149)62(9)112)30-20-37-117-111(115)116)109(164)138-39-23-33-82(138)105(160)126-73(46-60(5)6)98(153)131-90(61(7)8)106(161)127-76(48-83(113)141)108(163)137-38-22-32-81(137)104(159)125-71)85(143)34-41-166-52-77(101(156)120-63(10)93(114)148)129-107(162)91(64(11)140)132-100(155)74(47-67-50-118-69-29-19-18-28-68(67)69)121-84(142)51-119-103(158)80-31-21-40-139(80)110(165)92(133-99(154)72(45-59(3)4)123-102(78)157)89(65-24-14-12-15-25-65)66-26-16-13-17-27-66/h12-19,24-29,50,58-64,70-82,89-92,118,140H,20-23,30-49,51-57,112H2,1-11H3,(H2,113,141)(H2,114,148)(H,119,158)(H,120,156)(H,121,142)(H,122,149)(H,123,157)(H,124,150)(H,125,159)(H,126,160)(H,127,161)(H,128,151)(H,129,162)(H,130,152)(H,131,153)(H,132,155)(H,133,154)(H,146,147)(H4,115,116,117)/t62-,63-,64+,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,90-,91-,92-/m0/s1
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| InChIKey |
GSDBLBQJZMLPOE-RDUGUYLASA-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