General Information of the Compound
Compound ID
CP0382829
Compound Name
(2S,3S)-isopropyl 2-(1-(4-chlorophenyl)-2-(3-fluorophenyl)-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxamido)-3-methylpentanoate
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Structure
Formula
C29H35ClFN3O4
Molecular Weight
544.067
Canonical SMILES
CC[C@H](C)[C@H](NC(=O)N1CCC2(CC1)C(N(C2=O)c1cccc(F)c1)c1ccc(Cl)cc1)C(=O)OC(C)C
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InChI
InChI=1S/C29H35ClFN3O4/c1-5-19(4)24(26(35)38-18(2)3)32-28(37)33-15-13-29(14-16-33)25(20-9-11-21(30)12-10-20)34(27(29)36)23-8-6-7-22(31)17-23/h6-12,17-19,24-25H,5,13-16H2,1-4H3,(H,32,37)/t19-,24-,25?/m0/s1
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InChIKey
SLDLOBNDIBIKTN-XIJCICFPSA-N
Physicochemical Property
logP
5.7251
Rotatable Bonds
7
Heavy Atom Count
38
Polar Areas
78.95
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
38

"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: 49863039
ChEMBL ID
CHEMBL1210370
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: PT04557, Voltage-dependent T-type calcium channel subunit alpha-1H
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 45 nM
   TI
   LI
   LO
   TS