General Information of the Compound
Compound ID
CP0525783
Compound Name
cyclopropyl N-[3-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]carbamate
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Structure
Formula
C18H21FN2O3
Molecular Weight
332.375
Canonical SMILES
C[C@H](C(=O)Nc1ccc(F)cc1)C12CC(C1)(C2)NC(=O)OC1CC1
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InChI
InChI=1S/C18H21FN2O3/c1-11(15(22)20-13-4-2-12(19)3-5-13)17-8-18(9-17,10-17)21-16(23)24-14-6-7-14/h2-5,11,14H,6-10H2,1H3,(H,20,22)(H,21,23)/t11-,17?,18?/m1/s1
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InChIKey
JJRYGUFKRGBTLT-IPPDQLOFSA-N
Physicochemical Property
logP
3.2116
Rotatable Bonds
5
Heavy Atom Count
24
Polar Areas
67.43
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
24

"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: 156016067
ChEMBL ID
CHEMBL4641493
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: PT01557, Indoleamine 2,3-dioxygenase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
IC50 = 58 nM
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