General Information of the Compound
| Compound ID |
CP0958713
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| Compound Name |
10-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(1S)-1-[[(1R)-1-[[(1S)-1-[[(1S)-1-[(2S)-2-[[(1R)-1-[[(1S)-1-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[2-[(2S,3aS,7aS)-2-[[(1S)-2-[(2S)-2-[[(1R)-1-carboxy-2-(4-phenylphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-1-[(4-iodophenyl)methyl]-2-oxo-ethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-ethyl]carbamoyl]-5-amino-pentyl]amino]-1-(1H-imidazol-4-ylmethyl)-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]-methyl-carbamoyl]-4-guanidino-butyl]carbamoyl]pyrrolidine-1-carbonyl]-5-guanidino-pentyl]carbamoyl]-4-amino-4-oxo-butyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-5-guanidino-pentyl]amino]-2-oxo-ethoxy]ethoxy]ethylamino]-2-oxo-ethoxy]ethoxy]ethylamino]-1-carboxy-4-oxo-butyl]amino]-10-oxo-decanoic acid
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| Formula |
C125H195IN34O30
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| Molecular Weight |
2781.047
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| Canonical SMILES |
CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(I)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)C[C@@H]2CCCC[C@@H]21)N(C)C(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCCNC(=N)N)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCC(=O)O)C(=O)O
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| InChI |
InChI=1S/C125H195IN34O30/c1-76(2)65-98(115(178)156-94(72-161)112(175)153-91(69-83-70-137-75-145-83)111(174)148-84(28-15-18-50-127)107(170)144-71-105(167)160-95-33-14-13-27-81(95)68-99(160)116(179)154-92(66-78-40-44-82(126)45-41-78)119(182)159-58-24-35-97(159)114(177)155-93(121(185)186)67-77-38-42-80(43-39-77)79-25-9-8-10-26-79)157(3)117(180)88(32-22-54-143-125(135)136)152-113(176)96-34-23-57-158(96)118(181)89(30-17-20-52-141-123(131)132)151-110(173)87(46-48-100(128)162)150-109(172)86(31-21-53-142-124(133)134)149-108(171)85(29-16-19-51-140-122(129)130)146-104(166)74-190-64-62-188-60-56-139-103(165)73-189-63-61-187-59-55-138-101(163)49-47-90(120(183)184)147-102(164)36-11-6-4-5-7-12-37-106(168)169/h8-10,25-26,38-45,70,75-76,81,84-99,161H,4-7,11-24,27-37,46-69,71-74,127H2,1-3H3,(H2,128,162)(H,137,145)(H,138,163)(H,139,165)(H,144,170)(H,146,166)(H,147,164)(H,148,174)(H,149,171)(H,150,172)(H,151,173)(H,152,176)(H,153,175)(H,154,179)(H,155,177)(H,156,178)(H,168,169)(H,183,184)(H,185,186)(H4,129,130,140)(H4,131,132,141)(H4,133,134,142)(H4,135,136,143)/t81-,84-,85-,86+,87-,88+,89-,90-,91-,92-,93+,94-,95-,96-,97-,98-,99-/m0/s1
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| InChIKey |
DWYNNXITSWEIIQ-GYFSBXTESA-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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| ChEMBL ID | |||||||||||||||||||
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