General Information of the Compound
| Compound ID |
CP0461371
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 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]-9,26-bis(3-carbamimidamidopropyl)-23-[3-(carbamoylamino)propyl]-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,24,27,30-octazabicyclo[30.3.0]pentatriacontane-20-carbonyl]amino]-6-[[(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]hexanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C134H212N42O29S2
|
||||||||||||||||||
| Molecular Weight |
2939.569
|
||||||||||||||||||
| 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](CCCN=C(N)N)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(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](CCCN=C(N)N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)C1)C(O)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C134H212N42O29S2/c1-74(2)63-96(166-121(196)102(71-178)172-125(200)107(75(3)4)174-124(199)105-36-21-61-175(105)126(201)87(139)25-7-11-51-135)115(190)171-101(70-177)120(195)168-97(65-76-38-45-83(179)46-39-76)116(191)160-89(31-17-56-153-130(142)143)110(185)151-54-14-10-29-95(128(203)204)165-108(183)82-69-106(182)88(30-16-60-157-134(150)205)158-111(186)92(33-19-58-155-132(146)147)162-118(193)99(67-78-42-49-85(181)50-43-78)170-123(198)104-35-22-62-176(104)127(202)94(28-9-13-53-137)164-113(188)90(27-8-12-52-136)161-112(187)93(34-20-59-156-133(148)149)163-117(192)98(66-77-40-47-84(180)48-41-77)169-122(197)103(73-207-206-72-82)173-119(194)100(68-79-37-44-80-23-5-6-24-81(80)64-79)167-114(189)91(32-18-57-154-131(144)145)159-109(184)86(138)26-15-55-152-129(140)141/h5-6,23-24,37-50,64,74-75,82,86-105,107,177-181H,7-22,25-36,51-63,65-73,135-139H2,1-4H3,(H,151,185)(H,158,186)(H,159,184)(H,160,191)(H,161,187)(H,162,193)(H,163,192)(H,164,188)(H,165,183)(H,166,196)(H,167,189)(H,168,195)(H,169,197)(H,170,198)(H,171,190)(H,172,200)(H,173,194)(H,174,199)(H,203,204)(H4,140,141,152)(H4,142,143,153)(H4,144,145,154)(H4,146,147,155)(H4,148,149,156)(H3,150,157,205)/t82-,86-,87-,88-,89-,90-,91-,92-,93-,94+,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,107-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
QWLXIDZEYSYFHQ-IYNOOLQUSA-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