General Information of the Compound
Compound ID
CP0409775
Compound Name
(S)-2-{(S)-2-[(S)-2-Butyrylamino-3-(3H-imidazol-4-yl)-propionylamino]-3-phenyl-propionylamino}-5-guanidino-pentanoic acid [(S)-1-(carbamoylmethyl-carbamoyl)-2-naphthalen-1-yl-ethyl]-amide
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Structure
Formula
C36H47Cl2N11O6
Molecular Weight
800.749
Canonical SMILES
CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)NCC(N)=O
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InChI
InChI=1S/C36H47Cl2N11O6/c1-2-7-31(51)46-29(17-23-18-42-20-45-23)35(55)49-28(15-21-8-4-3-5-9-21)34(54)47-26(10-6-13-43-36(40)41)33(53)48-27(32(52)44-19-30(39)50)16-22-11-12-24(37)25(38)14-22/h3-5,8-9,11-12,14,18,20,26-29H,2,6-7,10,13,15-17,19H2,1H3,(H2,39,50)(H,42,45)(H,44,52)(H,46,51)(H,47,54)(H,48,53)(H,49,55)(H4,40,41,43)/t26-,27-,28+,29-/m0/s1
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InChIKey
LYWDDHWBHODLCZ-FKWFRFQNSA-N
Physicochemical Property
logP
0.1388
Rotatable Bonds
22
Heavy Atom Count
55
Polar Areas
281.67
Hydrogen Bond Donor Count
9
Hydrogen Bond Acceptor Count
8
Complexity
55

"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: 71461643
ChEMBL ID
CHEMBL2112917
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: PT00914, Melanocortin receptor 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
ED50 = 194 nM
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Protein ID: PT00911, Melanocyte-stimulating hormone receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 1 nM
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