General Information of the Compound
Compound ID
CP0498002
Compound Name
(4S)-N-[4-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-4-(1H-imidazol-2-ylamino)butanoyl]amino]-3-hydroxypropanoyl]amino]-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[4-(carbamoylamino)phenyl]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl]-2,6-dioxo-1,3-diazinane-4-carboxamide
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Structure
Formula
C81H105ClN20O16
Molecular Weight
1650.308
Canonical SMILES
CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(NC(N)=O)cc1)NC(=O)[C@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCNc1ncc[nH]1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
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InChI
InChI=1S/C81H105ClN20O16/c1-44(2)36-59(71(109)94-58(14-9-10-31-85-45(3)4)78(116)102-35-11-15-66(102)77(115)89-46(5)68(83)106)95-74(112)62(39-50-21-28-56(29-22-50)92-79(84)117)97-75(113)63(40-49-19-26-55(27-20-49)91-70(108)64-42-67(105)101-81(118)100-64)98-76(114)65(43-103)99-69(107)57(30-32-86-80-87-33-34-88-80)93-73(111)61(38-48-17-24-54(82)25-18-48)96-72(110)60(90-47(6)104)41-51-16-23-52-12-7-8-13-53(52)37-51/h7-8,12-13,16-29,33-34,37,44-46,57-66,85,103H,9-11,14-15,30-32,35-36,38-43H2,1-6H3,(H2,83,106)(H,89,115)(H,90,104)(H,91,108)(H,93,111)(H,94,109)(H,95,112)(H,96,110)(H,97,113)(H,98,114)(H,99,107)(H3,84,92,117)(H2,86,87,88)(H2,100,101,105,118)/t46-,57+,58+,59+,60-,61-,62+,63+,64+,65+,66+/m1/s1
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InChIKey
RBNTYQAWDPJGTF-ROSDEDAOSA-N
Physicochemical Property
logP
1.1023
Rotatable Bonds
43
Heavy Atom Count
118
Polar Areas
540.69
Hydrogen Bond Donor Count
19
Hydrogen Bond Acceptor Count
19
Complexity
118

"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: 44398117
ChEMBL ID
CHEMBL415813
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: PT01836, Gonadotropin-releasing hormone receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 13.47 nM
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