General Information of the Compound
| Compound ID |
CP0388166
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(4S)-5-[[2-[[(2S,3S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,21S)-21-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-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]carbamoyl]-9-(3-amino-3-oxopropyl)-3,6-dimethyl-2,5,8,11,15-pentaoxo-1,4,7,10,16-pentazacyclohenicos-12-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C153H229N41O47
|
||||||||||||||||||
| Molecular Weight |
3394.755
|
||||||||||||||||||
| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)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](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H](N)Cc2cnc[nH]2)[C@H](C)O)[C@H](C)O)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1)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](CCCCN)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C153H229N41O47/c1-16-78(10)123(150(239)171-81(13)128(217)180-106(61-87-64-163-92-35-24-23-34-90(87)92)140(229)182-102(57-75(4)5)141(230)191-121(76(6)7)148(237)179-94(36-25-27-53-154)131(220)166-68-115(205)172-93(38-29-55-162-153(158)159)130(219)164-66-112(157)202)193-142(231)104(58-84-30-19-17-20-31-84)183-137(226)100(47-52-119(211)212)177-134(223)95-37-26-28-54-161-113(203)49-44-98(135(224)175-97(43-48-111(156)201)133(222)170-79(11)126(215)169-80(12)127(216)174-95)176-136(225)99(46-51-118(209)210)178-138(227)101(56-74(2)3)181-139(228)103(60-86-39-41-89(200)42-40-86)184-145(234)108(70-195)187-147(236)110(72-197)188-149(238)122(77(8)9)192-144(233)107(63-120(213)214)185-146(235)109(71-196)189-152(241)125(83(15)199)194-143(232)105(59-85-32-21-18-22-33-85)186-151(240)124(82(14)198)190-116(206)69-167-132(221)96(45-50-117(207)208)173-114(204)67-165-129(218)91(155)62-88-65-160-73-168-88/h17-24,30-35,39-42,64-65,73-83,91,93-110,121-125,163,195-200H,16,25-29,36-38,43-63,66-72,154-155H2,1-15H3,(H2,156,201)(H2,157,202)(H,160,168)(H,161,203)(H,164,219)(H,165,218)(H,166,220)(H,167,221)(H,169,215)(H,170,222)(H,171,239)(H,172,205)(H,173,204)(H,174,216)(H,175,224)(H,176,225)(H,177,223)(H,178,227)(H,179,237)(H,180,217)(H,181,228)(H,182,229)(H,183,226)(H,184,234)(H,185,235)(H,186,240)(H,187,236)(H,188,238)(H,189,241)(H,190,206)(H,191,230)(H,192,233)(H,193,231)(H,194,232)(H,207,208)(H,209,210)(H,211,212)(H,213,214)(H4,158,159,162)/t78-,79-,80-,81-,82-,83-,91-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,121-,122-,123-,124-,125-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
WMLJYDAYYJHQMB-UTNRCXIBSA-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