General Information of the Compound
| Compound ID |
CP0374906
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
18-[[4-[2-[2-[2-[2-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-2-methylpropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[2-[[(2S)-5-carbamimidamido-1-(carboxymethylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]phenyl]methyl-(2-carboxyethyl)amino]-18-oxooctadecanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C193H295N45O59
|
||||||||||||||||||
| Molecular Weight |
4189.739
|
||||||||||||||||||
| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)c1ccc(CN(CCC(O)=O)C(=O)CCCCCCCCCCCCCCCCC(O)=O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(O)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C193H295N45O59/c1-18-110(10)160(187(290)214-113(13)165(268)221-139(90-121-93-206-126-50-40-39-49-124(121)126)177(280)223-135(86-107(4)5)178(281)233-158(108(6)7)185(288)220-128(53-44-75-205-192(198)199)169(272)207-95-145(246)215-127(52-43-74-204-191(196)197)168(271)210-98-157(264)265)235-179(282)137(87-116-45-33-31-34-46-116)224-174(277)133(67-71-154(258)259)219-173(276)129(51-41-42-73-201-148(249)103-296-83-81-294-79-76-202-149(250)104-297-84-82-295-80-77-203-166(269)120-60-56-119(57-61-120)99-238(78-72-155(260)261)150(251)54-37-29-27-25-23-21-19-20-22-24-26-28-30-38-55-151(252)253)217-164(267)112(12)212-163(266)111(11)213-172(275)132(64-68-144(195)245)216-146(247)96-208-170(273)130(65-69-152(254)255)218-175(278)134(85-106(2)3)222-176(279)136(89-118-58-62-123(244)63-59-118)225-182(285)141(100-239)228-184(287)143(102-241)229-186(289)159(109(8)9)234-181(284)140(92-156(262)263)226-183(286)142(101-240)230-189(292)162(115(15)243)236-180(283)138(88-117-47-35-32-36-48-117)227-188(291)161(114(14)242)232-147(248)97-209-171(274)131(66-70-153(256)257)231-190(293)193(16,17)237-167(270)125(194)91-122-94-200-105-211-122/h31-36,39-40,45-50,56-63,93-94,105-115,125,127-143,158-162,206,239-244H,18-30,37-38,41-44,51-55,64-92,95-104,194H2,1-17H3,(H2,195,245)(H,200,211)(H,201,249)(H,202,250)(H,203,269)(H,207,272)(H,208,273)(H,209,274)(H,210,271)(H,212,266)(H,213,275)(H,214,290)(H,215,246)(H,216,247)(H,217,267)(H,218,278)(H,219,276)(H,220,288)(H,221,268)(H,222,279)(H,223,280)(H,224,277)(H,225,285)(H,226,286)(H,227,291)(H,228,287)(H,229,289)(H,230,292)(H,231,293)(H,232,248)(H,233,281)(H,234,284)(H,235,282)(H,236,283)(H,237,270)(H,252,253)(H,254,255)(H,256,257)(H,258,259)(H,260,261)(H,262,263)(H,264,265)(H4,196,197,204)(H4,198,199,205)/t110-,111-,112-,113-,114+,115+,125-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,158-,159-,160-,161-,162-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
PECZUGOVPGXFTM-NMVNWMRASA-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