General Information of the Compound
Compound ID
CP0378501
Compound Name
(4S)-4-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-1-[[(3S,6S,9S,12S,20S)-9-(4-aminobutyl)-20-[[(2S)-1-[(2R)-2-[[(2S)-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[2-[[(2S)-1-[[2-[[(2S,3R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-3-[(1-aminoimidazol-4-yl)methyl]-6-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicos-12-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
    Show/Hide
Structure
Formula
C146H243N45O47S2
Molecular Weight
3444.952
Canonical SMILES
CC(C)C[C@H](NC(=O)[C@@H](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)[C@H](CO)NC(=O)[C@@H](N)CS)[C@@H](C)O)C(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2cn(N)cn2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@@H]1C(N)=O
    Show/Hide
InChI
InChI=1S/C146H243N45O47S2/c1-67(2)46-87(177-141(234)112(72(11)12)185-138(231)101(65-240)183-143(236)115(75(15)198)188-137(230)100(63-195)182-130(223)91(50-71(9)10)173-132(225)93(53-105(151)202)175-136(229)98(61-193)180-118(211)80(149)64-239)119(212)159-56-108(205)163-81(26-17-20-40-147)121(214)170-90(49-70(7)8)129(222)181-99(62-194)135(228)168-85(36-38-104(150)201)124(217)167-86(37-39-111(208)209)125(218)172-89(48-69(5)6)128(221)176-95-55-107(204)157-42-22-19-28-83(165-131(224)92(52-78-59-189(156)66-162-78)174-127(220)88(47-68(3)4)171-122(215)82(166-133(95)226)27-18-21-41-148)123(216)179-96(51-77-32-34-79(200)35-33-77)144(237)191-45-25-31-103(191)139(232)169-84(29-23-43-158-146(154)155)126(219)187-114(74(14)197)142(235)178-94(54-106(152)203)134(227)186-113(73(13)196)140(233)161-57-109(206)164-97(60-192)120(213)160-58-110(207)184-116(76(16)199)145(238)190-44-24-30-102(190)117(153)210/h32-35,59,66-76,80-103,112-116,192-200,239-240H,17-31,36-58,60-65,147-149,156H2,1-16H3,(H2,150,201)(H2,151,202)(H2,152,203)(H2,153,210)(H,157,204)(H,159,212)(H,160,213)(H,161,233)(H,163,205)(H,164,206)(H,165,224)(H,166,226)(H,167,217)(H,168,228)(H,169,232)(H,170,214)(H,171,215)(H,172,218)(H,173,225)(H,174,220)(H,175,229)(H,176,221)(H,177,234)(H,178,235)(H,179,216)(H,180,211)(H,181,222)(H,182,223)(H,183,236)(H,184,207)(H,185,231)(H,186,227)(H,187,219)(H,188,230)(H,208,209)(H4,154,155,158)/t73-,74-,75-,76-,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102-,103-,112+,113+,114+,115+,116+/m1/s1
    Show/Hide
InChIKey
UFHYBLIOZZHAQY-PQRPONEFSA-N
Physicochemical Property
logP
-22.0429
Rotatable Bonds
100
Heavy Atom Count
240
Polar Areas
1491.65
Hydrogen Bond Donor Count
52
Hydrogen Bond Acceptor Count
55
Complexity
240

"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
CID: 73351529
ChEMBL ID
CHEMBL2369912
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 = 0.05 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS