General Information of the Compound
Compound ID
CP0574222
Compound Name
2-[[(3S,5R,6R,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-[3,5-bis(trifluoromethyl)phenoxy]propan-2-yl]-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-1-morpholin-4-ylethanone
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Structure
Formula
C36H49F6NO6
Molecular Weight
705.777
Canonical SMILES
C[C@H](COc1cc(cc(c1)C(F)(F)F)C(F)(F)F)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OCC(=O)N1CCOCC1
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InChI
InChI=1S/C36H49F6NO6/c1-21(19-48-25-15-22(35(37,38)39)14-23(16-25)36(40,41)42)27-4-5-28-26-17-30(44)34(46)18-24(49-20-31(45)43-10-12-47-13-11-43)6-9-33(34,3)29(26)7-8-32(27,28)2/h14-16,21,24,26-30,44,46H,4-13,17-20H2,1-3H3/t21-,24+,26+,27-,28+,29+,30-,32-,33-,34+/m1/s1
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InChIKey
TXIATQUJSWMSID-PZCGZSAMSA-N
Physicochemical Property
logP
6.7277
Rotatable Bonds
7
Heavy Atom Count
49
Polar Areas
88.46
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
49

"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: 118707303
ChEMBL ID
CHEMBL3311501
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: PT04639, NPC1-like intracellular cholesterol transporter 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 > 10000 nM
   TI
   LI
   LO
   TS