General Information of the Compound
| Compound ID |
CP0958497
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 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]-57-[(1R)-1-hydroxyethyl]-42-(1H-imidazol-4-ylmethyl)-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
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C102H156N30O26S3
|
||||||||||||||||||
| Molecular Weight |
2314.755
|
||||||||||||||||||
| 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](Cc2c[nH]cn2)NC1=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C102H156N30O26S3/c1-51(2)34-63-87(144)120-68(38-59-42-108-47-112-59)99(156)130-28-15-21-73(130)94(151)111-43-77(135)114-66(37-58-41-110-61-19-13-12-18-60(58)61)91(148)126-83(57(11)133)98(155)123-70(92(149)113-56(10)84(105)141)44-159-31-24-78(136)127-48-128-50-129(49-127)80(138)26-33-161-46-72(124-89(146)67(40-81(139)140)117-86(143)62(115-85(142)55(9)103)20-14-27-109-102(106)107)101(158)132-30-17-23-75(132)96(153)119-65(36-53(5)6)90(147)125-82(54(7)8)97(154)121-69(39-76(104)134)100(157)131-29-16-22-74(131)95(152)118-64(35-52(3)4)88(145)122-71(93(150)116-63)45-160-32-25-79(128)137/h12-13,18-19,41-42,47,51-57,62-75,82-83,110,133H,14-17,20-40,43-46,48-50,103H2,1-11H3,(H2,104,134)(H2,105,141)(H,108,112)(H,111,151)(H,113,149)(H,114,135)(H,115,142)(H,116,150)(H,117,143)(H,118,152)(H,119,153)(H,120,144)(H,121,154)(H,122,145)(H,123,155)(H,124,146)(H,125,147)(H,126,148)(H,139,140)(H4,106,107,109)/t55-,56-,57+,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,82-,83-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
BXQMXKNBVBTFJE-JXKJSMSKSA-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