General Information of the Compound
| Compound ID |
CP0385157
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 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)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]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 |
C137H220N46O31S2
|
||||||||||||||||||
| Molecular Weight |
3071.692
|
||||||||||||||||||
| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=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/C137H220N46O31S2/c1-73(2)62-96(172-125(207)103(70-186)179-129(211)107(74(3)4)182-109(191)76(6)162-110(192)86(141)26-9-13-51-138)118(200)178-102(69-185)124(206)174-97(64-77-38-45-83(187)46-39-77)119(201)169-92(34-21-59-160-136(151)152)116(198)177-101(68-184)123(205)163-75(5)108(190)155-54-16-12-30-95(131(213)214)171-126(208)104-71-215-216-72-105(181-122(204)100(67-80-37-44-81-24-7-8-25-82(81)63-80)173-115(197)89(31-18-56-157-133(145)146)164-111(193)87(142)27-17-55-156-132(143)144)127(209)175-98(65-78-40-47-84(188)48-41-78)120(202)167-90(32-19-57-158-134(147)148)112(194)165-88(28-10-14-52-139)114(196)170-94(29-11-15-53-140)130(212)183-61-23-36-106(183)128(210)176-99(66-79-42-49-85(189)50-43-79)121(203)168-91(33-20-58-159-135(149)150)113(195)166-93(117(199)180-104)35-22-60-161-137(153)154/h7-8,24-25,37-50,63,73-76,86-107,184-189H,9-23,26-36,51-62,64-72,138-142H2,1-6H3,(H,155,190)(H,162,192)(H,163,205)(H,164,193)(H,165,194)(H,166,195)(H,167,202)(H,168,203)(H,169,201)(H,170,196)(H,171,208)(H,172,207)(H,173,197)(H,174,206)(H,175,209)(H,176,210)(H,177,198)(H,178,200)(H,179,211)(H,180,199)(H,181,204)(H,182,191)(H,213,214)(H4,143,144,156)(H4,145,146,157)(H4,147,148,158)(H4,149,150,159)(H4,151,152,160)(H4,153,154,161)/t75-,76-,86-,87-,88-,89-,90-,91-,92-,93-,94+,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
XCGYZAWADCLFLH-KIXWGVOCSA-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