General Information of the Compound
Compound ID
CP0540217
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-(quinolin-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
C87H108ClN19O16
Molecular Weight
1711.391
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](CCNc1ccc2ccccc2n1)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/C87H108ClN19O16/c1-48(2)40-65(78(114)99-64(18-11-12-37-91-49(3)4)85(121)107-39-13-19-72(107)84(120)93-50(5)75(89)111)100-81(117)68(43-54-25-33-61(34-26-54)96-86(90)122)102-82(118)69(44-53-23-31-60(32-24-53)95-77(113)70-46-74(110)106-87(123)105-70)103-83(119)71(47-108)104-76(112)63(36-38-92-73-35-28-57-15-9-10-17-62(57)97-73)98-80(116)67(42-52-21-29-59(88)30-22-52)101-79(115)66(94-51(6)109)45-55-20-27-56-14-7-8-16-58(56)41-55/h7-10,14-17,20-35,41,48-50,63-72,91,108H,11-13,18-19,36-40,42-47H2,1-6H3,(H2,89,111)(H,92,97)(H,93,120)(H,94,109)(H,95,113)(H,98,116)(H,99,114)(H,100,117)(H,101,115)(H,102,118)(H,103,119)(H,104,112)(H3,90,96,122)(H2,105,106,110,123)/t50-,63+,64+,65+,66-,67-,68+,69+,70+,71+,72+/m1/s1
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InChIKey
YOUSEVCNFLUZOQ-VVBTXNTCSA-N
Physicochemical Property
logP
2.9274
Rotatable Bonds
43
Heavy Atom Count
123
Polar Areas
524.9
Hydrogen Bond Donor Count
18
Hydrogen Bond Acceptor Count
19
Complexity
123

"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: 44398181
ChEMBL ID
CHEMBL404973
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 = 5.52 nM
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