General Information of the Compound
| Compound ID |
CP0638335
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(3S,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S,39S,42S,45S,48S,51S,54S,57S,62S)-6-((1H-imidazol-5-yl)methyl)-3-((S)-1-((S)-1-((2S,3R)-1-((S)-1-((S)-2-((6S,9S,12S,15S,21S,27S)-1-amino-28-((S)-2-carbamoylpyrrolidin-1-yl)-12-(2-carboxyethyl)-9,15-bis((R)-1-hydroxyethyl)-21,27-bis(hydroxymethyl)-1-imino-7,10,13,16,19,22,25,28-octaoxo-2,8,11,14,17,20,23,26-octaazaoctacosan-6-ylcarbamoyl)pyrrolidin-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-ylamino)-3-hydroxy-1-oxobutan-2-ylamino)-1-oxopropan-2-ylamino)-4-methyl-1-oxopentan-2-ylcarbamoyl)-12,48,57-tris(2-carboxyethyl)-24-(3-guanidinopropyl)-39-((R)-1-hydroxyethyl)-18,42,51-tris(hydroxymethyl)-9,21,30,45-tetraisobutyl-15,33,36,54-tetramethyl-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,64-icosaoxo-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58,63-icosaazadooctacontane-1,62,82-tricarboxylic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C169H277N43O59
|
||||||||||||||||||
| Molecular Weight |
3855.317
|
||||||||||||||||||
| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C169H277N43O59/c1-83(2)66-108(197-140(243)89(12)182-138(241)88(11)186-162(265)134(94(17)219)210-159(262)118(80-216)206-155(258)112(70-87(9)10)201-149(252)105(54-60-131(236)237)194-158(261)117(79-215)204-141(244)91(14)183-145(248)102(51-57-128(230)231)187-123(224)56-50-107(167(270)271)189-122(223)44-34-32-30-28-26-24-22-20-21-23-25-27-29-31-33-35-45-127(228)229)143(246)178-74-124(225)188-100(40-36-62-176-168(171)172)146(249)199-111(69-86(7)8)154(257)205-116(78-214)157(260)185-90(13)139(242)192-103(52-58-129(232)233)147(250)200-110(68-85(5)6)153(256)202-113(72-98-73-175-82-181-98)156(259)193-104(53-59-130(234)235)148(251)198-109(67-84(3)4)152(255)184-92(15)142(245)207-135(95(18)220)164(267)203-114(71-97-46-48-99(222)49-47-97)165(268)212-65-39-43-121(212)160(263)195-101(41-37-63-177-169(173)174)150(253)209-136(96(19)221)163(266)196-106(55-61-132(238)239)151(254)208-133(93(16)218)161(264)180-76-125(226)190-115(77-213)144(247)179-75-126(227)191-119(81-217)166(269)211-64-38-42-120(211)137(170)240/h46-49,73,82-96,100-121,133-136,213-222H,20-45,50-72,74-81H2,1-19H3,(H2,170,240)(H,175,181)(H,178,246)(H,179,247)(H,180,264)(H,182,241)(H,183,248)(H,184,255)(H,185,260)(H,186,265)(H,187,224)(H,188,225)(H,189,223)(H,190,226)(H,191,227)(H,192,242)(H,193,259)(H,194,261)(H,195,263)(H,196,266)(H,197,243)(H,198,251)(H,199,249)(H,200,250)(H,201,252)(H,202,256)(H,203,267)(H,204,244)(H,205,257)(H,206,258)(H,207,245)(H,208,254)(H,209,253)(H,210,262)(H,228,229)(H,230,231)(H,232,233)(H,234,235)(H,236,237)(H,238,239)(H,270,271)(H4,171,172,176)(H4,173,174,177)/t88-,89-,90-,91-,92-,93+,94+,95+,96+,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,133-,134-,135-,136-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
RDRPZCMYRZXHKC-LVCVMNLTSA-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
Protein ID: PT05593, Calcitonin receptor