General Information of the Compound
Compound ID
CP0383896
Compound Name
4-[[(2aS,8R,8aR)-3-(3-fluorobenzoyl)-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]-cyclopropylamino]-4-oxobutanoic acid
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Structure
Formula
C25H25FN2O4
Molecular Weight
436.483
Canonical SMILES
OC(=O)CCC(=O)N(C1CC1)[C@@H]1[C@@H]2CC[C@@H]2N(C(=O)c2cccc(F)c2)c2ccccc12
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InChI
InChI=1S/C25H25FN2O4/c26-16-5-3-4-15(14-16)25(32)28-20-7-2-1-6-18(20)24(19-10-11-21(19)28)27(17-8-9-17)22(29)12-13-23(30)31/h1-7,14,17,19,21,24H,8-13H2,(H,30,31)/t19-,21+,24+/m1/s1
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InChIKey
AQYWTSBTDLTJPS-IZIIKQMZSA-N
Physicochemical Property
logP
4.1616
Rotatable Bonds
6
Heavy Atom Count
32
Polar Areas
77.92
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
32

"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: 145970970
ChEMBL ID
CHEMBL4203383
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: PT01171, Prostaglandin D2 receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 = 9.3 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 8.1 nM
   TI
   LI
   LO
   TS