General Information of the Compound
Compound ID
CP0421587
Compound Name
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl 4-[[6-[[(5R)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-4-oxobutanoate
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Structure
Formula
C78H108F2N22O20
Molecular Weight
1711.852
Canonical SMILES
CC(C)C[C@H](NC(=O)[C@@H](CCCCNC(=O)CCCCCNC(=O)CCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O
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InChI
InChI=1S/C78H108F2N22O20/c1-42(2)32-52(68(113)94-51(15-10-29-88-76(83)84)74(119)101-30-11-16-57(101)73(118)90-38-60(82)105)95-66(111)49(14-7-9-28-86-61(106)17-4-3-8-27-87-62(107)24-25-64(109)121-40-58-65(110)78(79,80)75(122-58)102-31-26-59(81)100-77(102)120)93-69(114)53(33-43-18-20-46(104)21-19-43)96-72(117)56(39-103)99-70(115)54(34-44-36-89-48-13-6-5-12-47(44)48)97-71(116)55(35-45-37-85-41-91-45)98-67(112)50-22-23-63(108)92-50/h5-6,12-13,18-21,26,31,36-37,41-42,49-58,65,75,89,103-104,110H,3-4,7-11,14-17,22-25,27-30,32-35,38-40H2,1-2H3,(H2,82,105)(H,85,91)(H,86,106)(H,87,107)(H,90,118)(H,92,108)(H,93,114)(H,94,113)(H,95,111)(H,96,117)(H,97,116)(H,98,112)(H,99,115)(H2,81,100,120)(H4,83,84,88)/t49-,50+,51+,52+,53+,54+,55+,56+,57+,58-,65-,75-/m1/s1
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InChIKey
PWRRNOOHLCGNKZ-HCHOIUEFSA-N
Physicochemical Property
logP
-3.78993
Rotatable Bonds
48
Heavy Atom Count
122
Polar Areas
647
Hydrogen Bond Donor Count
21
Hydrogen Bond Acceptor Count
25
Complexity
122

"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: 155569451
ChEMBL ID
CHEMBL4593899
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 = 2.4 nM
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Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000048 PC-3 Homo sapiens (Human)  1
1
IC50 = 937 nM
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