General Information of the Compound
Compound ID
CP0361923
Compound Name
[(3aR,6aS)-2-(1,3-benzoxazol-2-yl)-3a,6a-difluoro-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
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Structure
Formula
C23H20F2N6O2
Molecular Weight
450.449
Canonical SMILES
Cc1ccc(c(c1)C(=O)N1C[C@]2(F)CN(C[C@]2(F)C1)c1nc2ccccc2o1)-n1nccn1
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InChI
InChI=1S/C23H20F2N6O2/c1-15-6-7-18(31-26-8-9-27-31)16(10-15)20(32)29-11-22(24)13-30(14-23(22,25)12-29)21-28-17-4-2-3-5-19(17)33-21/h2-10H,11-14H2,1H3/t22-,23+
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InChIKey
NINDNNCRDYFQQU-ZRZAMGCNSA-N
Physicochemical Property
logP
3.10952
Rotatable Bonds
3
Heavy Atom Count
33
Polar Areas
80.29
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
7
Complexity
33

"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: 137658206
ChEMBL ID
CHEMBL4105616
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: PT01132, Orexin receptor type 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 575 nM
   TI
   LI
   LO
   TS
Protein ID: PT02001, Orexin/Hypocretin receptor type 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 908 nM
   TI
   LI
   LO
   TS