General Information of the Compound
| Compound ID |
CP0968854
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
18-[[(1S)-5-[3-[2-[2-[3-[2-[2-[[(3S,6R,15R,21R,24S,27S,30S,33S,36S)-21-[[(1S)-1-[[2-[[(1S,2S)-1-[[(1S)-1-[(2S)-2-[[(1S)-1-[[2-[[(1S)-1-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]pyrrolidine-1-carbonyl]-4-guanidino-butyl]carbamoyl]-2-methyl-butyl]amino]-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-6-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxy-butanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxy-propanoyl]amino]-3-(2-amino-2-oxo-ethyl)-24-[(1R)-1-hydroxyethyl]-27-[(4-hydroxyphenyl)methyl]-30-(1H-indol-3-ylmethyl)-33-methyl-2,5,10,17,23,26,29,32,35-nonaoxo-8,19-dithia-1,4,11,16,22,25,28,31,34-nonazabicyclo[34.3.0]nonatriacontane-15-carbonyl]amino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-1-carboxy-pentyl]amino]-18-oxo-octadecanoic acid
Show/Hide
|
||||||||||||||||||
| Formula |
C149H236N38O40S2
|
||||||||||||||||||
| Molecular Weight |
3263.887
|
||||||||||||||||||
| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CSCC(=O)N[C@@H](C(=O)NCCOCCOCCC(=O)NCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)CCCNC(=O)CSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C149H236N38O40S2/c1-8-88(4)125(141(217)174-101(45-33-61-165-149(157)158)143(219)185-64-35-48-112(185)139(215)183-124(87(2)3)140(216)168-81-117(195)170-100(44-32-60-164-148(155)156)131(207)175-103(127(152)203)75-92-37-22-21-23-38-92)182-118(196)82-167-130(206)99(43-31-59-163-147(153)154)173-135(211)109-84-229-86-120(198)171-98(129(205)162-63-70-227-74-72-225-68-56-115(193)161-62-69-226-73-71-224-67-55-114(192)159-57-29-28-41-102(146(222)223)172-116(194)49-24-19-17-15-13-11-9-10-12-14-16-18-20-25-50-121(199)200)42-30-58-160-119(197)85-228-83-108(180-133(209)106(79-122(201)202)178-138(214)111-47-36-66-187(111)145(221)123(151)90(6)188)136(212)179-107(78-113(150)191)144(220)186-65-34-46-110(186)137(213)169-89(5)128(204)176-105(77-94-80-166-97-40-27-26-39-96(94)97)132(208)177-104(76-93-51-53-95(190)54-52-93)134(210)184-126(91(7)189)142(218)181-109/h21-23,26-27,37-40,51-54,80,87-91,98-112,123-126,166,188-190H,8-20,24-25,28-36,41-50,55-79,81-86,151H2,1-7H3,(H2,150,191)(H2,152,203)(H,159,192)(H,160,197)(H,161,193)(H,162,205)(H,167,206)(H,168,216)(H,169,213)(H,170,195)(H,171,198)(H,172,194)(H,173,211)(H,174,217)(H,175,207)(H,176,204)(H,177,208)(H,178,214)(H,179,212)(H,180,209)(H,181,218)(H,182,196)(H,183,215)(H,184,210)(H,199,200)(H,201,202)(H,222,223)(H4,153,154,163)(H4,155,156,164)(H4,157,158,165)/t88-,89-,90+,91+,98+,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,123-,124-,125-,126-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
YLNCGECITFTQJJ-ZGAFKIMGSA-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 | |||||||||||||||||||
| 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