General Information of the Compound
Compound ID
CP0489318
Compound Name
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
    Show/Hide
Structure
Formula
C94H155N31O28S
Molecular Weight
2199.53
Canonical SMILES
CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(O)=O
    Show/Hide
InChI
InChI=1S/C94H155N31O28S/c1-48(2)73(122-71(134)42-107-77(137)64(40-69(100)132)119-80(140)60(28-19-36-106-94(103)104)117-87(147)67-39-53-22-10-11-23-54(53)44-125(67)91(151)55(98)45-126)88(148)108-43-72(135)123-74(50(4)129)89(149)109-41-70(133)111-62(31-37-154-6)83(143)113-57(25-13-16-33-96)79(139)114-58(26-14-17-34-97)84(144)124-75(51(5)130)90(150)120-65(46-127)86(146)118-63(38-52-20-8-7-9-21-52)85(145)116-61(29-30-68(99)131)82(142)115-59(27-18-35-105-93(101)102)78(138)110-49(3)76(136)112-56(24-12-15-32-95)81(141)121-66(47-128)92(152)153/h7-11,20-23,48-51,55-67,73-75,126-130H,12-19,24-47,95-98H2,1-6H3,(H2,99,131)(H2,100,132)(H,107,137)(H,108,148)(H,109,149)(H,110,138)(H,111,133)(H,112,136)(H,113,143)(H,114,139)(H,115,142)(H,116,145)(H,117,147)(H,118,146)(H,119,140)(H,120,150)(H,121,141)(H,122,134)(H,123,135)(H,124,144)(H,152,153)(H4,101,102,105)(H4,103,104,106)/t49-,50+,51+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,73-,74-,75-/m0/s1
    Show/Hide
InChIKey
VMPMAZCMQAZHHS-VOFJOIQMSA-N
Physicochemical Property
logP
-14.56296
Rotatable Bonds
74
Heavy Atom Count
154
Polar Areas
996.62
Hydrogen Bond Donor Count
36
Hydrogen Bond Acceptor Count
34
Complexity
154

"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: 24778212
SID: 49702966
ChEMBL ID
CHEMBL427638
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: PT06042, Neuropeptide S receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 8.128 nM
   TI
   LI
   LO
   TS