General Information of the Compound
Compound ID
CP0846329
Compound Name
Degarelix analogue
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Structure
Formula
C84H103ClN18O18
Molecular Weight
1688.309
Canonical SMILES
CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CN[C@H](C(=O)O)C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
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InChI
InChI=1S/C84H103ClN18O18/c1-45(2)34-59(73(109)99-66(43-89-70(82(118)119)54-14-6-5-7-15-54)81(117)103-33-11-17-68(103)80(116)90-46(3)71(86)107)94-75(111)62(37-50-23-30-58(31-24-50)93-83(87)120)96-77(113)63(38-49-21-28-57(29-22-49)92-72(108)65-41-69(106)102-84(121)101-65)98-79(115)67(44-104)100-78(114)64(40-52-12-10-32-88-42-52)97-76(112)61(36-48-19-26-56(85)27-20-48)95-74(110)60(91-47(4)105)39-51-18-25-53-13-8-9-16-55(53)35-51/h8-10,12-13,16,18-32,35,42,45-46,54,59-68,70,89,104H,5-7,11,14-15,17,33-34,36-41,43-44H2,1-4H3,(H2,86,107)(H,90,116)(H,91,105)(H,92,108)(H,94,111)(H,95,110)(H,96,113)(H,97,112)(H,98,115)(H,99,109)(H,100,114)(H,118,119)(H3,87,93,120)(H2,101,102,106,121)/t46-,59+,60-,61-,62+,63+,64+,65+,66+,67+,68+,70+/m1/s1
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InChIKey
RRLYBCHOYFBLBP-RDTBQQMRSA-N
Physicochemical Property
logP
0.9695
Rotatable Bonds
40
Heavy Atom Count
121
Polar Areas
550.17
Hydrogen Bond Donor Count
18
Hydrogen Bond Acceptor Count
19
Complexity
121

"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: 73350212
ChEMBL ID
CHEMBL2371821
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 = 2.01 nM
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