General Information of the Compound
| Compound ID |
CP0956814
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| Compound Name |
(S)-2-((S)-1-((S)-2-((S)-1-((6S,9S,12S,15S,18S)-15-((1H-imidazol-4-yl)methyl)-1-amino-18-(4-aminobutyl)-6-((S)-1-((2S,5S,8S,11S,14S,17S)-17,21-diamino-5-(3-amino-3-oxopropyl)-14-benzyl-2,11-bis(3-guanidinopropyl)-8-methyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentaazahenicosane)pyrrolidine-2-carboxamido)-12-(hydroxymethyl)-1-imino-9-isobutyl-7,10,13,16,19-pentaoxo-2,8,11,14,17,20-hexaazadocosane)pyrrolidine-2-carboxamido)-4-(methylthio)butanoyl)pyrrolidine-2-carboxamido)-3-phenylpropanoic acid
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| Formula |
C93H149N31O20S
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| Molecular Weight |
2053.479
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
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| InChI |
InChI=1S/C93H149N31O20S/c1-53(2)45-65(81(134)121-69(51-125)84(137)119-67(48-57-49-104-52-109-57)83(136)112-59(26-12-14-37-95)77(130)108-50-74(127)122-41-18-30-70(122)85(138)116-64(35-44-145-4)89(142)124-43-20-32-72(124)87(140)120-68(90(143)144)47-56-23-9-6-10-24-56)118-79(132)61(28-16-39-106-92(100)101)114-86(139)71-31-19-42-123(71)88(141)63(29-17-40-107-93(102)103)115-80(133)62(33-34-73(97)126)111-75(128)54(3)110-78(131)60(27-15-38-105-91(98)99)113-82(135)66(46-55-21-7-5-8-22-55)117-76(129)58(96)25-11-13-36-94/h5-10,21-24,49,52-54,58-72,125H,11-20,25-48,50-51,94-96H2,1-4H3,(H2,97,126)(H,104,109)(H,108,130)(H,110,131)(H,111,128)(H,112,136)(H,113,135)(H,114,139)(H,115,133)(H,116,138)(H,117,129)(H,118,132)(H,119,137)(H,120,140)(H,121,134)(H,143,144)(H4,98,99,105)(H4,100,101,106)(H4,102,103,107)/t54-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-/m0/s1
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| InChIKey |
IYLKYCXKIPAUBE-PBLIPAAASA-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