General Information of the Compound
| Compound ID |
CP0515286
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-(pent-4-ynoylamino)hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]amino]-4-[[(2S)-1-[[1-[2-[[3-[[3-[[7-[3-[3-[[2-[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-(pent-4-ynoylamino)hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]triazol-1-yl]acetyl]amino]propanoylamino]propanoylamino]-4-[[2-[3-[3-[[2-[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-(pent-4-ynoylamino)hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]triazol-1-yl]acetyl]amino]propanoylamino]propanoylamino]acetyl]amino]-4-[(3-amino-3-oxopropyl)carbamoyl]heptyl]amino]-3-oxopropyl]amino]-3-oxopropyl]amino]-2-oxoethyl]triazol-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C175H235N45O39
|
||||||||||||||||||
| Molecular Weight |
3593.081
|
||||||||||||||||||
| Canonical SMILES |
CCCC[C@H](N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCNC(=O)CCC#C)NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cn(CC(=O)NCCC(=O)NCCC(=O)NCCCC(CCCNC(=O)CCNC(=O)CCNC(=O)Cn2cc(NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCCNC(=O)CCC#C)NC(C)=O)nn2)(NC(=O)CNC(=O)CCNC(=O)CCNC(=O)Cn2cc(NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCCNC(=O)CCC#C)NC(C)=O)nn2)C(=O)NCCC(N)=O)nn1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C175H235N45O39/c1-13-19-63-136(215(10)171(256)133(93-115-99-189-121-57-37-34-54-118(115)121)202-159(244)124(193-109(7)221)60-40-43-78-177-143(225)66-22-16-4)168(253)199-130(96-156(238)239)162(247)196-127(90-112-48-28-25-29-49-112)165(250)205-140-103-218(212-209-140)106-153(235)185-87-72-148(230)182-84-70-146(228)180-81-46-76-175(174(259)188-83-69-139(176)224,77-47-82-181-147(229)71-85-183-149(231)73-88-186-154(236)107-219-104-141(210-213-219)206-166(251)128(91-113-50-30-26-31-51-113)197-163(248)131(97-157(240)241)200-169(254)137(64-20-14-2)216(11)172(257)134(94-116-100-190-122-58-38-35-55-119(116)122)203-160(245)125(194-110(8)222)61-41-44-79-178-144(226)67-23-17-5)208-152(234)102-192-151(233)75-86-184-150(232)74-89-187-155(237)108-220-105-142(211-214-220)207-167(252)129(92-114-52-32-27-33-53-114)198-164(249)132(98-158(242)243)201-170(255)138(65-21-15-3)217(12)173(258)135(95-117-101-191-123-59-39-36-56-120(117)123)204-161(246)126(195-111(9)223)62-42-45-80-179-145(227)68-24-18-6/h4-6,25-39,48-59,99-101,103-105,124-138,189-191H,13-15,19-24,40-47,60-98,102,106-108H2,1-3,7-12H3,(H2,176,224)(H,177,225)(H,178,226)(H,179,227)(H,180,228)(H,181,229)(H,182,230)(H,183,231)(H,184,232)(H,185,235)(H,186,236)(H,187,237)(H,188,259)(H,192,233)(H,193,221)(H,194,222)(H,195,223)(H,196,247)(H,197,248)(H,198,249)(H,199,253)(H,200,254)(H,201,255)(H,202,244)(H,203,245)(H,204,246)(H,205,250)(H,206,251)(H,207,252)(H,208,234)(H,238,239)(H,240,241)(H,242,243)/t124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
LPMIUYPJSBNUEK-UVFOTUGBSA-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