General Information of the Compound
| Compound ID |
CP0956815
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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-6-((S)-1-((2S,5S,8S,11S,14S,17S)-17-amino-5-(3-amino-3-oxopropyl)-14-benzyl-2,8,11-tris(3-guanidinopropyl)-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentaazaoctadecane)pyrrolidine-2-carboxamido)-18-(4-aminobutyl)-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 |
C93H149N33O20S
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| Molecular Weight |
2081.493
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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](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
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| InChI |
InChI=1S/C93H149N33O20S/c1-52(2)44-64(80(136)123-68(50-127)83(139)121-66(47-56-48-105-51-111-56)82(138)112-57(24-11-12-35-94)75(131)110-49-73(129)124-40-17-29-69(124)84(140)118-63(34-43-147-4)88(144)126-42-19-31-71(126)86(142)122-67(89(145)146)46-55-22-9-6-10-23-55)120-78(134)60(27-15-38-108-92(101)102)116-85(141)70-30-18-41-125(70)87(143)62(28-16-39-109-93(103)104)117-79(135)61(32-33-72(96)128)115-77(133)58(25-13-36-106-90(97)98)113-76(132)59(26-14-37-107-91(99)100)114-81(137)65(119-74(130)53(3)95)45-54-20-7-5-8-21-54/h5-10,20-23,48,51-53,57-71,127H,11-19,24-47,49-50,94-95H2,1-4H3,(H2,96,128)(H,105,111)(H,110,131)(H,112,138)(H,113,132)(H,114,137)(H,115,133)(H,116,141)(H,117,135)(H,118,140)(H,119,130)(H,120,134)(H,121,139)(H,122,142)(H,123,136)(H,145,146)(H4,97,98,106)(H4,99,100,107)(H4,101,102,108)(H4,103,104,109)/t53-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-/m0/s1
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| InChIKey |
LCSZHCGCZOYASN-WVBDYMQWSA-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