General Information of the Compound
| Compound ID |
CP0513472
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 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-1,4,7,10,13,24,27,30-octazabicyclo[30.3.0]pentatriacontane-20-carbonyl]amino]-6-[[(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]hexanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C119H192N38O25S2
|
||||||||||||||||||
| Molecular Weight |
2619.22
|
||||||||||||||||||
| 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)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](CCCN=C(N)N)C(=O)C1)C(O)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C119H192N38O25S2/c1-66(2)56-85(148-107(174)90(63-159)153-111(178)95(67(3)4)155-110(177)93-34-20-54-156(93)112(179)77(124)24-7-11-45-120)103(170)152-89(62-158)98(165)135-48-14-10-28-84(114(181)182)147-96(163)73-61-94(162)78(29-16-50-137-116(127)128)141-99(166)81(31-18-52-139-118(131)132)144-105(172)87(59-69-38-43-75(161)44-39-69)151-109(176)92-33-21-55-157(92)113(180)83(27-9-13-47-122)146-101(168)79(26-8-12-46-121)143-100(167)82(32-19-53-140-119(133)134)145-104(171)86(58-68-36-41-74(160)42-37-68)150-108(175)91(65-184-183-64-73)154-106(173)88(60-70-35-40-71-22-5-6-23-72(71)57-70)149-102(169)80(30-17-51-138-117(129)130)142-97(164)76(123)25-15-49-136-115(125)126/h5-6,22-23,35-44,57,66-67,73,76-93,95,158-161H,7-21,24-34,45-56,58-65,120-124H2,1-4H3,(H,135,165)(H,141,166)(H,142,164)(H,143,167)(H,144,172)(H,145,171)(H,146,168)(H,147,163)(H,148,174)(H,149,169)(H,150,175)(H,151,176)(H,152,170)(H,153,178)(H,154,173)(H,155,177)(H,181,182)(H4,125,126,136)(H4,127,128,137)(H4,129,130,138)(H4,131,132,139)(H4,133,134,140)/t73-,76-,77-,78-,79-,80-,81-,82-,83+,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,95-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
UFDVVKVZOUPVPF-XOXOHXBYSA-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