General Information of the Compound
| Compound ID |
CP0964728
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| Compound Name |
2-[(5R,8S,11S,17S,20S,23S,26R)-26-[(2S)-2-[[(1S)-4-amino-1-[[(5R,8S,11S,14S,17S,20R)-20-[[(1S)-2-amino-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-14-(3-guanidinopropyl)-11-[(4-hydroxyphenyl)methyl]-8-isobutyl-17-[(1S)-1-methylpropyl]-6,9,12,15,18-pentaoxo-3,22-dithia-7,10,13,16,19,28-hexazabicyclo[22.3.1]octacosa-1(27),24(28),25-trien-5-yl]carbamoyl]-4-oxo-butyl]carbamoyl]pyrrolidine-1-carbonyl]-11-(4-aminobutyl)-5-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-8,23-bis(3-guanidinopropyl)-17-isobutyl-6,9,12,15,18,21,24-heptaoxo-3,28-dithia-7,10,13,16,19,22,25,34-octazabicyclo[28.3.1]tetratriaconta-1(33),30(34),31-trien-20-yl]acetic acid
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| Structure |
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| Formula |
C102H158N34O23S4
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| Molecular Weight |
2356.869
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSCc3cccc(n3)CSC[C@H](NC(=O)[C@@H](N)Cc3c[nH]cn3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2)CSCc2cccc(n2)CSC[C@@H](C(=O)N[C@@H](CO)C(N)=O)NC1=O
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| InChI |
InChI=1S/C102H158N34O23S4/c1-7-55(6)82-98(158)133-76(96(156)130-73(43-137)83(106)143)50-162-46-59-17-10-16-58(119-59)45-161-49-75(95(155)127-70(37-54(4)5)91(151)128-71(38-56-25-27-62(138)28-26-56)92(152)124-67(89(149)135-82)23-14-34-116-102(111)112)132-88(148)68(29-30-79(105)139)126-97(157)78-24-15-35-136(78)99(159)77-51-163-47-60-19-11-18-57(120-60)44-160-48-74(131-84(144)63(104)39-61-41-113-52-118-61)94(154)125-65(21-12-32-114-100(107)108)86(146)122-64(20-8-9-31-103)85(145)117-42-80(140)121-69(36-53(2)3)90(150)129-72(40-81(141)142)93(153)123-66(87(147)134-77)22-13-33-115-101(109)110/h10-11,16-19,25-28,41,52-55,63-78,82,137-138H,7-9,12-15,20-24,29-40,42-51,103-104H2,1-6H3,(H2,105,139)(H2,106,143)(H,113,118)(H,117,145)(H,121,140)(H,122,146)(H,123,153)(H,124,152)(H,125,154)(H,126,157)(H,127,155)(H,128,151)(H,129,150)(H,130,156)(H,131,144)(H,132,148)(H,133,158)(H,134,147)(H,135,149)(H,141,142)(H4,107,108,114)(H4,109,110,115)(H4,111,112,116)/t55-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,82-/m0/s1
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| InChIKey |
VARTZTMPKPBTEE-PNFSPHSGSA-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