General Information of the Compound
| Compound ID |
CP0961058
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(S)-1-((S)-1-((6S,9S,15S,18S,21R,24S,27S,30S,33S,36S)-1-((S)-1-((S)-1-((2S,5S,8S,11S,14R,17S,20S,23S,26S)-20-((1H-imidazol-5-yl)methyl)-26-amino-5,11-bis(3-amino-3-oxopropyl)-2,8-bis(4-aminobutyl)-23-benzyl-14-(carbamoylthiomethyl)-17-(4-hydroxybenzyl)-28-methyl-4,7,10,13,16,19,22,25-octaoxo-3,6,9,12,15,18,21,24-octaazanonacosane)pyrrolidine-2-carbonyl)pyrrolidin-2-yl)-24-(3-amino-3-oxopropyl)-9,15,30-tris(4-aminobutyl)-6,18,27-tribenzyl-21-(carbamoylthiomethyl)-36-(3-guanidinopropyl)-33-isobutyl-1,4,7,10,13,16,19,22,25,28,31,34-dodecaoxo-2,5,8,11,14,17,20,23,26,29,32,35-dodecaazaheptatriacontane)pyrrolidine-2-carbonyl)pyrrolidine-2-carboxylic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C146H218N40O32S2
|
||||||||||||||||||
| Molecular Weight |
3109.732
|
||||||||||||||||||
| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CSC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CSC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C146H218N40O32S2/c1-84(2)70-93(152)121(193)175-105(73-87-34-11-6-12-35-87)132(204)180-109(77-91-78-160-83-164-91)135(207)179-108(76-90-50-52-92(187)53-51-90)134(206)182-110(81-219-145(158)217)136(208)171-98(54-57-116(153)188)126(198)168-96(42-19-24-62-149)124(196)170-99(55-58-117(154)189)127(199)173-101(44-21-26-64-151)139(211)184-67-29-47-113(184)141(213)183-66-28-46-112(183)138(210)163-80-120(192)166-104(72-86-32-9-5-10-33-86)130(202)167-94(40-17-22-60-147)122(194)162-79-119(191)165-95(41-18-23-61-148)123(195)177-107(75-89-38-15-8-16-39-89)133(205)181-111(82-220-146(159)218)137(209)172-100(56-59-118(155)190)128(200)178-106(74-88-36-13-7-14-37-88)131(203)169-97(43-20-25-63-150)125(197)176-103(71-85(3)4)129(201)174-102(45-27-65-161-144(156)157)140(212)185-68-30-48-114(185)142(214)186-69-31-49-115(186)143(215)216/h5-16,32-39,50-53,78,83-85,93-115,187H,17-31,40-49,54-77,79-82,147-152H2,1-4H3,(H2,153,188)(H2,154,189)(H2,155,190)(H2,158,217)(H2,159,218)(H,160,164)(H,162,194)(H,163,210)(H,165,191)(H,166,192)(H,167,202)(H,168,198)(H,169,203)(H,170,196)(H,171,208)(H,172,209)(H,173,199)(H,174,201)(H,175,193)(H,176,197)(H,177,195)(H,178,200)(H,179,207)(H,180,204)(H,181,205)(H,182,206)(H,215,216)(H4,156,157,161)/t93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
CMKWAAKJKOZNBH-YZXGFTLRSA-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 | |||||||||||||||||||
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: PT01325, Melanocortin receptor 3
Protein ID: PT00914, Melanocortin receptor 4
Protein ID: PT01804, Melanocortin receptor 5
Protein ID: PT00911, Melanocyte-stimulating hormone receptor