General Information of the Compound
| Compound ID |
CP0962761
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 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)-18,33,39-tris(2-methylpropyl)-54-(naphthalen-1-ylmethyl)-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 |
C104H157N29O26S3
|
||||||||||||||||||
| Molecular Weight |
2325.778
|
||||||||||||||||||
| 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](Cc2cccc3ccccc23)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]cn2)NC1=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C104H157N29O26S3/c1-53(2)37-65-89(145)121-70(41-62-44-110-49-113-62)101(157)131-31-16-24-75(131)96(152)112-45-79(136)115-68(40-61-21-14-20-60-19-12-13-22-63(60)61)93(149)127-85(59(11)134)100(156)124-72(94(150)114-58(10)86(107)142)46-160-34-27-80(137)128-50-129-52-130(51-128)82(139)29-36-162-48-74(125-91(147)69(43-83(140)141)118-88(144)64(116-87(143)57(9)105)23-15-30-111-104(108)109)103(159)133-33-18-26-77(133)98(154)120-67(39-55(5)6)92(148)126-84(56(7)8)99(155)122-71(42-78(106)135)102(158)132-32-17-25-76(132)97(153)119-66(38-54(3)4)90(146)123-73(95(151)117-65)47-161-35-28-81(129)138/h12-14,19-22,44,49,53-59,64-77,84-85,134H,15-18,23-43,45-48,50-52,105H2,1-11H3,(H2,106,135)(H2,107,142)(H,110,113)(H,112,152)(H,114,150)(H,115,136)(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,140,141)(H4,108,109,111)/t57-,58-,59+,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,84-,85-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
FUSSZDFVXWOSHM-WBCJUMAPSA-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