General Information of the Compound
Compound ID
CP0471661
Compound Name
(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-(hexadecylamino)-2-oxoethyl]-(pyridine-3-carbonyl)amino]acetyl]amino]-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide
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Structure
Formula
C75H117N19O12
Molecular Weight
1476.882
Canonical SMILES
CCCCCCCCCCCCCCCCNC(=O)CN(CC(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(N)=O)C(=O)c1cccnc1
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InChI
InChI=1S/C75H117N19O12/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-25-39-83-62(96)48-93(70(104)53-34-26-38-82-47-53)49-63(97)92-75(4,5)72(106)91-59(45-52-32-23-20-24-33-52)68(102)89-57(43-50(2)3)66(100)90-58(44-51-30-21-19-22-31-51)67(101)87-55(36-28-41-85-74(80)81)71(105)94-42-29-37-60(94)69(103)86-54(35-27-40-84-73(78)79)65(99)88-56(64(77)98)46-61(76)95/h19-24,26,30-34,38,47,50,54-60H,6-18,25,27-29,35-37,39-46,48-49H2,1-5H3,(H2,76,95)(H2,77,98)(H,83,96)(H,86,103)(H,87,101)(H,88,99)(H,89,102)(H,90,100)(H,91,106)(H,92,97)(H4,78,79,84)(H4,80,81,85)/t54-,55-,56-,57-,58-,59-,60-/m0/s1
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InChIKey
WLCCAYLWTHJGKL-NRNPVHEPSA-N
Physicochemical Property
logP
2.33464
Rotatable Bonds
51
Heavy Atom Count
106
Polar Areas
496.29
Hydrogen Bond Donor Count
16
Hydrogen Bond Acceptor Count
15
Complexity
106

"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: 127029245
ChEMBL ID
CHEMBL3759820
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: PT02993, Neuromedin-U receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 47.86 nM
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Protein ID: PT04426, Neuromedin-U receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 42.66 nM
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