General Information of the Compound
| Compound ID |
CP0381385
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| Compound Name |
(2S,5S,8S,11S,19S)-N-[(2S)-1-[[(2S)-6-amino-1-[[(2S,5S,8S,11S,19S)-2-(4-aminobutyl)-5-(2-amino-2-oxoethyl)-8-(3-amino-3-oxopropyl)-11-carbamoyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicos-19-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(4-aminobutyl)-19-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-2-[3-(diaminomethylideneamino)propyl]-8-(hydroxymethyl)-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicosane-11-carboxamide
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| Structure |
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| Formula |
C90H145FN32O24
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| Molecular Weight |
2078.348
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| Canonical SMILES |
C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)N[C@H]1CCCCNC(=O)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC1=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CCCCNC(=O)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O)C(N)=O
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| InChI |
InChI=1S/C90H145FN32O24/c1-48(125)73(123-86(145)62(40-50-26-28-51(91)29-27-50)111-71(131)45-107-70(130)44-108-75(134)52(95)39-49-17-3-2-4-18-49)88(147)109-46-72(132)110-53-22-8-13-36-104-69(129)43-64(121-87(146)65(47-124)122-82(141)56(21-7-12-34-94)114-79(138)58(116-76(53)135)24-15-37-105-89(99)100)85(144)117-59(25-16-38-106-90(101)102)80(139)112-54(19-5-10-32-92)77(136)115-57-23-9-14-35-103-68(128)42-61(74(98)133)119-83(142)60(30-31-66(96)126)118-84(143)63(41-67(97)127)120-81(140)55(113-78(57)137)20-6-11-33-93/h2-4,17-18,26-29,48,52-65,73,124-125H,5-16,19-25,30-47,92-95H2,1H3,(H2,96,126)(H2,97,127)(H2,98,133)(H,103,128)(H,104,129)(H,107,130)(H,108,134)(H,109,147)(H,110,132)(H,111,131)(H,112,139)(H,113,137)(H,114,138)(H,115,136)(H,116,135)(H,117,144)(H,118,143)(H,119,142)(H,120,140)(H,121,146)(H,122,141)(H,123,145)(H4,99,100,105)(H4,101,102,106)/t48-,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,73+/m1/s1
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| InChIKey |
QQZHETUKPAFXHP-OCDXXAFXSA-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