General Information of the Compound
| Compound ID |
CP0634563
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(3S,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S,39S,42S,45S,48S,51S,54S,86S)-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)-4-methyl-1-oxopentan-2-ylamino)-3-hydroxy-1-oxobutan-2-ylamino)-1-oxopropan-2-ylamino)-4-methyl-1-oxopentan-2-ylcarbamoyl)-12,48-bis(2-carboxyethyl)-24-(3-guanidinopropyl)-39-((R)-1-hydroxyethyl)-18,42,51-tris(hydroxymethyl)-9,21,30,45-tetraisobutyl-15,33,36,54-tetramethyl-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,65,74,83,88-docosaoxo-58,61,67,70,76,79-hexaoxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,64,73,82,87-docosaazahexahectane-1,86,106-tricarboxylic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C179H305N45O64
|
||||||||||||||||||
| Molecular Weight |
4111.66
|
||||||||||||||||||
| 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)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=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](CC(C)C)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/C179H305N45O64/c1-94(2)74-117(209-152(256)102(15)196-149(253)101(14)199-172(276)145(106(19)231)222-169(273)127(88-228)218-165(269)121(78-98(9)10)213-159(263)114(51-56-142(248)249)206-168(272)126(87-227)216-150(254)100(13)195-138(241)92-288-73-70-285-67-62-188-137(240)91-287-72-69-284-66-61-187-136(239)90-286-71-68-283-65-60-186-131(234)53-48-116(177(281)282)201-132(235)46-36-34-32-30-28-26-24-22-23-25-27-29-31-33-35-37-47-139(242)243)154(258)191-82-133(236)200-110(42-38-58-189-178(181)182)156(260)211-120(77-97(7)8)164(268)217-125(86-226)167(271)198-103(16)151(255)204-112(49-54-140(244)245)157(261)212-119(76-96(5)6)163(267)214-122(80-109-81-185-93-194-109)166(270)205-113(50-55-141(246)247)158(262)210-118(75-95(3)4)162(266)197-104(17)153(257)219-146(107(20)232)174(278)215-123(79-99(11)12)175(279)224-64-41-45-130(224)170(274)207-111(43-39-59-190-179(183)184)160(264)221-147(108(21)233)173(277)208-115(52-57-143(250)251)161(265)220-144(105(18)230)171(275)193-84-134(237)202-124(85-225)155(259)192-83-135(238)203-128(89-229)176(280)223-63-40-44-129(223)148(180)252/h81,93-108,110-130,144-147,225-233H,22-80,82-92H2,1-21H3,(H2,180,252)(H,185,194)(H,186,234)(H,187,239)(H,188,240)(H,191,258)(H,192,259)(H,193,275)(H,195,241)(H,196,253)(H,197,266)(H,198,271)(H,199,276)(H,200,236)(H,201,235)(H,202,237)(H,203,238)(H,204,255)(H,205,270)(H,206,272)(H,207,274)(H,208,277)(H,209,256)(H,210,262)(H,211,260)(H,212,261)(H,213,263)(H,214,267)(H,215,278)(H,216,254)(H,217,268)(H,218,269)(H,219,257)(H,220,265)(H,221,264)(H,222,273)(H,242,243)(H,244,245)(H,246,247)(H,248,249)(H,250,251)(H,281,282)(H4,181,182,189)(H4,183,184,190)/t100-,101-,102-,103-,104-,105+,106+,107+,108+,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,144-,145-,146-,147-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
PZGBTYWDTQVOSK-URUKBCEASA-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