General Information of the Compound
| Compound ID |
CP0946306
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
8-[[(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]-8-oxo-octanoic acid
Show/Hide
|
||||||||||||||||||
| Formula |
C123H191IN34O30
|
||||||||||||||||||
| Molecular Weight |
2752.993
|
||||||||||||||||||
| 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)CCCCCCC(=O)O)C(=O)O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C123H191IN34O30/c1-74(2)63-96(113(176)154-92(70-159)110(173)151-89(67-81-68-135-73-143-81)109(172)146-82(26-13-16-48-125)105(168)142-69-103(165)158-93-31-12-11-25-79(93)66-97(158)114(177)152-90(64-76-38-42-80(124)43-39-76)117(180)157-56-22-33-95(157)112(175)153-91(119(183)184)65-75-36-40-78(41-37-75)77-23-7-6-8-24-77)155(3)115(178)86(30-20-52-141-123(133)134)150-111(174)94-32-21-55-156(94)116(179)87(28-15-18-50-139-121(129)130)149-108(171)85(44-46-98(126)160)148-107(170)84(29-19-51-140-122(131)132)147-106(169)83(27-14-17-49-138-120(127)128)144-102(164)72-188-62-60-186-58-54-137-101(163)71-187-61-59-185-57-53-136-99(161)47-45-88(118(181)182)145-100(162)34-9-4-5-10-35-104(166)167/h6-8,23-24,36-43,68,73-74,79,82-97,159H,4-5,9-22,25-35,44-67,69-72,125H2,1-3H3,(H2,126,160)(H,135,143)(H,136,161)(H,137,163)(H,142,168)(H,144,164)(H,145,162)(H,146,172)(H,147,169)(H,148,170)(H,149,171)(H,150,174)(H,151,173)(H,152,177)(H,153,175)(H,154,176)(H,166,167)(H,181,182)(H,183,184)(H4,127,128,138)(H4,129,130,139)(H4,131,132,140)(H4,133,134,141)/t79-,82-,83-,84+,85-,86+,87-,88-,89-,90-,91+,92-,93-,94-,95-,96-,97-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
AQYIHVPCLRNABA-MUZFVGERSA-N
|
||||||||||||||||||
| 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
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
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 |
|
|---|
Table of Molecular Bioactivities Related to the Compound