General Information of the Compound
Compound ID
CP0406227
Compound Name
(3S)-3-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(2S,5S,7S,10S,18S)-7-(4-aminobutyl)-18-[[(2S)-1-[(2R)-2-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[2-[[(2S)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5-benzyl-2-(1H-imidazol-4-ylmethyl)-3,6,9,12-tetraoxo-1,4,8,13-tetrazacyclooctadec-10-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
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Structure
Formula
C152H229N39O43S3
Molecular Weight
3386.935
Canonical SMILES
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCCNC(=O)C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](N)CS)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)N1)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(N)=O
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InChI
InChI=1S/C152H229N39O43S3/c1-16-78(8)121(146(228)164-70-117(204)184-120(77(6)7)145(227)163-67-115(202)166-80(10)151(233)190-53-30-40-109(190)127(158)209)186-128(210)79(9)167-147(229)123(82(12)194)187-134(216)95(47-49-112(156)199)172-144(226)110-41-31-54-191(110)152(234)106(61-87-36-24-19-25-37-87)181-131(213)93-39-27-29-52-160-114(201)64-104(139(221)170-92(38-26-28-51-153)126(208)97(58-85-32-20-17-21-33-85)174-137(219)102(168-93)62-89-66-159-74-165-89)178-136(218)100(59-86-34-22-18-23-35-86)177-140(222)105(65-119(206)207)179-132(214)94(46-48-111(155)198)173-149(231)124(83(13)195)188-141(223)101(60-88-42-44-90(197)45-43-88)180-148(230)122(81(11)193)185-118(205)69-162-130(212)98(56-75(2)3)175-133(215)96(50-55-237-15)171-143(225)108(73-236)183-150(232)125(84(14)196)189-142(224)107(71-192)182-135(217)99(57-76(4)5)176-138(220)103(63-113(157)200)169-116(203)68-161-129(211)91(154)72-235/h17-25,32-37,42-45,66,74-84,91-110,120-125,168,192-197,235-236H,16,26-31,38-41,46-65,67-73,153-154H2,1-15H3,(H2,155,198)(H2,156,199)(H2,157,200)(H2,158,209)(H,159,165)(H,160,201)(H,161,211)(H,162,212)(H,163,227)(H,164,228)(H,166,202)(H,167,229)(H,169,203)(H,170,221)(H,171,225)(H,172,226)(H,173,231)(H,174,219)(H,175,215)(H,176,220)(H,177,222)(H,178,218)(H,179,214)(H,180,230)(H,181,213)(H,182,217)(H,183,232)(H,184,204)(H,185,205)(H,186,210)(H,187,216)(H,188,223)(H,189,224)(H,206,207)/t78-,79-,80-,81+,82+,83+,84+,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109+,110+,120-,121-,122-,123-,124-,125-/m0/s1
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InChIKey
LLLKMCGZZJTFBP-IEHVYXNDSA-N
Physicochemical Property
logP
-14.4031
Rotatable Bonds
94
Heavy Atom Count
237
Polar Areas
1296.28
Hydrogen Bond Donor Count
45
Hydrogen Bond Acceptor Count
49
Complexity
237

"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).

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PubChem ID
CID: 73346943
ChEMBL ID
CHEMBL2369899
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: PT05593, Calcitonin receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
Ki = 195 nM
 Bioactivity Info 
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