General Information of the Compound
| Compound ID |
CP0396219
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-[[(3R,6S,9S,12S,15R,20R,23S,26S,29S,32S)-3,6-bis(4-aminobutyl)-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-9,23,26-tris(3-carbamimidamidopropyl)-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-20-carbonyl]amino]-6-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]hexanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C139H222N46O31S2
|
||||||||||||||||||
| Molecular Weight |
3097.73
|
||||||||||||||||||
| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C139H222N46O31S2/c1-75(2)64-97(173-125(207)104(72-188)180-130(212)109(76(3)4)183-129(211)108-37-22-62-184(108)131(213)88(144)26-8-12-52-140)118(200)179-103(71-187)124(206)175-98(66-78-39-46-84(189)47-40-78)119(201)170-93(34-20-60-162-138(153)154)116(198)178-102(70-186)123(205)164-77(5)110(192)157-55-15-11-30-96(133(215)216)172-126(208)105-73-217-218-74-106(182-122(204)101(69-81-38-45-82-24-6-7-25-83(82)65-81)174-115(197)90(31-17-57-159-135(147)148)165-111(193)87(143)27-16-56-158-134(145)146)127(209)176-99(67-79-41-48-85(190)49-42-79)120(202)168-91(32-18-58-160-136(149)150)112(194)166-89(28-9-13-53-141)114(196)171-95(29-10-14-54-142)132(214)185-63-23-36-107(185)128(210)177-100(68-80-43-50-86(191)51-44-80)121(203)169-92(33-19-59-161-137(151)152)113(195)167-94(117(199)181-105)35-21-61-163-139(155)156/h6-7,24-25,38-51,65,75-77,87-109,186-191H,8-23,26-37,52-64,66-74,140-144H2,1-5H3,(H,157,192)(H,164,205)(H,165,193)(H,166,194)(H,167,195)(H,168,202)(H,169,203)(H,170,201)(H,171,196)(H,172,208)(H,173,207)(H,174,197)(H,175,206)(H,176,209)(H,177,210)(H,178,198)(H,179,200)(H,180,212)(H,181,199)(H,182,204)(H,183,211)(H,215,216)(H4,145,146,158)(H4,147,148,159)(H4,149,150,160)(H4,151,152,161)(H4,153,154,162)(H4,155,156,163)/t77-,87-,88-,89-,90-,91-,92-,93-,94-,95+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
IRZLWZCLWVZBHE-ZNJXPDDDSA-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 | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| 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