General Information of the Compound
Compound ID
CP0375492
Compound Name
[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14R)-8-[(3R,4S,6R)-4-[cyclohexyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-15-[2-(3,4-dichlorophenyl)ethyl]-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] (4S)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxylate
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Structure
Formula
C49H73Cl2N3O13
Molecular Weight
983.037
Canonical SMILES
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2[C@@H](C)COC2=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@@H]([C@H]2O)N(C)C2CCCCC2)[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)c(Cl)c3)C(=O)O[C@]12C)OC
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InChI
InChI=1S/C49H73Cl2N3O13/c1-12-37-49(9)41(53(45(58)67-49)21-20-32-18-19-34(50)35(51)23-32)29(5)38(55)26(2)24-48(8,61-11)42(66-44-39(56)36(22-28(4)63-44)52(10)33-16-14-13-15-17-33)30(6)40(31(7)43(57)64-37)65-47(60)54-27(3)25-62-46(54)59/h18-19,23,26-31,33,36-37,39-42,44,56H,12-17,20-22,24-25H2,1-11H3/t26-,27+,28-,29+,30+,31-,36+,37-,39-,40+,41-,42-,44?,48+,49-/m1/s1
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InChIKey
WDYWBILMWVFRQX-KWEZEEBHSA-N
Physicochemical Property
logP
8.2195
Rotatable Bonds
10
Heavy Atom Count
67
Polar Areas
179.91
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
14
Complexity
67

"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: 44288082
ChEMBL ID
CHEMBL418067
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
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 7.244 nM
   TI
   LI
   LO
   TS