General Information of the Compound
Compound ID
CP0389892
Compound Name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide
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Structure
Formula
C55H81N17O11
Molecular Weight
1156.361
Canonical SMILES
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(N)=O
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InChI
InChI=1S/C55H81N17O11/c1-31(2)26-40(70-53(83)43(28-34-14-8-5-9-15-34)72-51(81)41(66-45(75)22-23-56)29-35-18-20-36(73)21-19-35)50(80)71-42(27-33-12-6-4-7-13-33)52(82)68-37(16-10-24-63-54(59)60)48(78)65-32(3)47(77)67-38(17-11-25-64-55(61)62)49(79)69-39(46(58)76)30-44(57)74/h4-9,12-15,18-21,31-32,37-43,73H,10-11,16-17,22-30,56H2,1-3H3,(H2,57,74)(H2,58,76)(H,65,78)(H,66,75)(H,67,77)(H,68,82)(H,69,79)(H,70,83)(H,71,80)(H,72,81)(H4,59,60,63)(H4,61,62,64)/t32-,37-,38-,39-,40-,41-,42-,43-/m0/s1
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InChIKey
KVUFNFVMLPPTDD-JUSWCQPHSA-N
Physicochemical Property
logP
-3.39946
Rotatable Bonds
36
Heavy Atom Count
83
Polar Areas
489.03
Hydrogen Bond Donor Count
18
Hydrogen Bond Acceptor Count
14
Complexity
83

"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: 137640682
ChEMBL ID
CHEMBL4073946
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: PT06406, Neuromedin-U receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 = 0.69 nM
   TI
   LI
   LO
   TS
Protein ID: PT02993, Neuromedin-U receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 = 0.77 nM
   TI
   LI
   LO
   TS
Protein ID: PT06431, Neuromedin-U receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 = 0.052 nM
   TI
   LI
   LO
   TS
Protein ID: PT04426, Neuromedin-U receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 = 0.41 nM
   TI
   LI
   LO
   TS