General Information of the Compound
| Compound ID |
CP0957984
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| Compound Name |
(3S)-4-[[(1S,2S)-1-[[(1S)-3-amino-1-[(2S)-2-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[(3S,6S,12S,18R,23R,26S)-23-[[2-[[(1S)-1-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-2-oxo-ethyl]carbamoyl]-3,12-bis(3-guanidinopropyl)-6-[(1S)-1-methylpropyl]-2,5,8,11,14,17,25-heptaoxo-20,21-dithia-1,4,7,10,13,16,24-heptazabicyclo[24.3.0]nonacosan-18-yl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carbonyl]-3-oxo-propyl]carbamoyl]-2-methyl-butyl]amino]-3-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxy-butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxo-butanoic acid
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| Formula |
C101H150N32O25S2
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| Molecular Weight |
2276.644
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)CC)CSSC[C@@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC1=O
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| InChI |
InChI=1S/C101H150N32O25S2/c1-7-51(3)80-94(154)121-63(26-16-36-113-101(109)110)96(156)131-37-18-28-72(131)93(153)128-70(86(146)117-47-76(138)120-62(25-15-35-112-100(107)108)87(147)122-64(82(104)142)40-55-20-10-9-11-21-55)50-160-159-49-69(85(145)116-46-75(137)119-61(24-14-34-111-99(105)106)84(144)115-48-77(139)129-80)127-88(148)65(41-56-30-32-58(135)33-31-56)124-89(149)66(42-57-45-114-60-23-13-12-22-59(57)60)123-83(143)53(5)118-91(151)71-27-17-38-132(71)97(157)68(43-74(102)136)126-95(155)81(52(4)8-2)130-90(150)67(44-78(140)141)125-92(152)73-29-19-39-133(73)98(158)79(103)54(6)134/h9-13,20-23,30-33,45,51-54,61-73,79-81,114,134-135H,7-8,14-19,24-29,34-44,46-50,103H2,1-6H3,(H2,102,136)(H2,104,142)(H,115,144)(H,116,145)(H,117,146)(H,118,151)(H,119,137)(H,120,138)(H,121,154)(H,122,147)(H,123,143)(H,124,149)(H,125,152)(H,126,155)(H,127,148)(H,128,153)(H,129,139)(H,130,150)(H,140,141)(H4,105,106,111)(H4,107,108,112)(H4,109,110,113)/t51-,52-,53-,54+,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,79-,80-,81-/m0/s1
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| InChIKey |
SEKMRWNTTZMXHI-XGBRBYEWSA-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