General Information of the Compound
| Compound ID |
CP0867452
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(3S)-4-[[(9R,15S,18S,21S,24S,30S,33S,36R,39S,42S,48S,51R,54S,57S,60R)-24-(2-amino-2-oxoethyl)-60-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-57-[(1R)-1-hydroxyethyl]-42-(1H-imidazol-4-ylmethyl)-54-(1H-indol-3-ylmethyl)-51-methyl-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
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C103H158N30O26S3
|
||||||||||||||||||
| Molecular Weight |
2328.782
|
||||||||||||||||||
| 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)[C@@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]cn2)NC1=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C103H158N30O26S3/c1-51(2)35-64-88(145)121-69(39-60-43-109-47-112-60)100(157)131-29-16-22-74(131)95(152)114-57(11)86(143)116-67(38-59-42-111-62-20-14-13-19-61(59)62)92(149)127-83(58(12)134)99(156)124-71(93(150)113-56(10)84(106)141)44-160-32-25-78(136)128-48-129-50-130(49-128)80(138)27-34-162-46-73(125-90(147)68(41-81(139)140)118-87(144)63(115-85(142)55(9)104)21-15-28-110-103(107)108)102(159)133-31-18-24-76(133)97(154)120-66(37-53(5)6)91(148)126-82(54(7)8)98(155)122-70(40-77(105)135)101(158)132-30-17-23-75(132)96(153)119-65(36-52(3)4)89(146)123-72(94(151)117-64)45-161-33-26-79(129)137/h13-14,19-20,42-43,47,51-58,63-76,82-83,111,134H,15-18,21-41,44-46,48-50,104H2,1-12H3,(H2,105,135)(H2,106,141)(H,109,112)(H,113,150)(H,114,152)(H,115,142)(H,116,143)(H,117,151)(H,118,144)(H,119,153)(H,120,154)(H,121,145)(H,122,155)(H,123,146)(H,124,156)(H,125,147)(H,126,148)(H,127,149)(H,139,140)(H4,107,108,110)/t55-,56-,57+,58+,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,82-,83-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
XPLSUENIQPKVDQ-AVTLWQPNSA-N
|
||||||||||||||||||
| 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
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
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 |
|
|---|
Table of Molecular Bioactivities Related to the Compound