General Information of the Compound
Compound ID
CP0449254
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)-4-amino-1-[(2S)-2-[(2S)-2-[[(2S)-2-[[(2S,3R)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[2-[[(2S)-1-[(2S)-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]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
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Structure
Formula
C149H222N38O44S3
Molecular Weight
3345.838
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](N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)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@@H](C)O)[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/C149H222N38O44S3/c1-17-74(8)117(141(223)160-66-113(201)179-116(73(6)7)140(222)159-63-111(199)162-76(10)147(229)186-49-28-37-105(186)124(155)206)181-125(207)75(9)163-142(224)120(79(13)191)182-130(212)90(44-46-108(152)196)167-139(221)106-38-29-50-187(106)148(230)100(57-84-34-25-20-26-35-84)176-143(225)118(77(11)189)165-97(58-86-62-156-70-161-86)133(215)169-92(54-82-30-21-18-22-31-82)123(205)104-36-27-48-185(104)149(231)101(60-110(154)198)175-132(214)95(55-83-32-23-19-24-33-83)172-135(217)99(61-115(203)204)173-128(210)89(43-45-107(151)195)168-145(227)121(80(14)192)183-136(218)96(56-85-39-41-87(194)42-40-85)174-144(226)119(78(12)190)180-114(202)65-158-127(209)93(52-71(2)3)170-129(211)91(47-51-234-16)166-138(220)103(69-233)178-146(228)122(81(15)193)184-137(219)102(67-188)177-131(213)94(53-72(4)5)171-134(216)98(59-109(153)197)164-112(200)64-157-126(208)88(150)68-232/h18-26,30-35,39-42,62,70-81,88-106,116-122,165,188-194,232-233H,17,27-29,36-38,43-61,63-69,150H2,1-16H3,(H2,151,195)(H2,152,196)(H2,153,197)(H2,154,198)(H2,155,206)(H,156,161)(H,157,208)(H,158,209)(H,159,222)(H,160,223)(H,162,199)(H,163,224)(H,164,200)(H,166,220)(H,167,221)(H,168,227)(H,169,215)(H,170,211)(H,171,216)(H,172,217)(H,173,210)(H,174,226)(H,175,214)(H,176,225)(H,177,213)(H,178,228)(H,179,201)(H,180,202)(H,181,207)(H,182,212)(H,183,218)(H,184,219)(H,203,204)/t74-,75-,76-,77+,78+,79-,80+,81+,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,116-,117-,118-,119-,120-,121-,122-/m0/s1
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InChIKey
HFYXIJPNTYGTQI-ZKZAADFESA-N
Physicochemical Property
logP
-15.4599
Rotatable Bonds
100
Heavy Atom Count
234
Polar Areas
1295.69
Hydrogen Bond Donor Count
44
Hydrogen Bond Acceptor Count
49
Complexity
234

"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: 91900203
ChEMBL ID
CHEMBL2304022
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 = 1229 nM
 Bioactivity Info 
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