General Information of the Compound
Compound ID
CP0354714
Compound Name
Loxo-195
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Synonyms
(13E,14E,22R,6R
0J45910S3X
12H-15,17-Ethenopyrazolo[3,4-d]pyrido[2,3-k]pyrrolo[2,1-m][1,3,7]triazacyclotridecin-12-one, 5-fluoro-1,2,3,3a,8,9,10,11-octahydro-10-methyl-, (3aR,10R)-
2097002-61-2
CS-0022378
Cas registry number 2097002-61-2 ~1~1 C20 H21 F N6 O 10H-5,7-ethenopyrazolo(3,4-d)pyrido(2,3-k)pyrrolo(2,1-m)(1,3,7)triazacyclotridecin-10-one, 17-fluoro-1,2,3,11,12,13,14,18b-octahydro-12-methyl-, (12R,18bR)-
EX-A1873
HY-101977
LOXO 195
LOXO-195
LOXO-195 (S racemic)
LOXO195
OEBIHOVSAMBXIB-SJKOYZFVSA-N
SCHEMBL18823882
UNII-0J45910S3X
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Structure
Formula
C20H21FN6O
Molecular Weight
380.427
Canonical SMILES
C[C@@H]1CCc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(C(=O)N1)c3n2
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InChI
InChI=1S/C20H21FN6O/c1-12-4-5-16-14(9-13(21)10-22-16)17-3-2-7-26(17)18-6-8-27-19(25-18)15(11-23-27)20(28)24-12/h6,8-12,17H,2-5,7H2,1H3,(H,24,28)/t12-,17-/m1/s1
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InChIKey
OEBIHOVSAMBXIB-SJKOYZFVSA-N
CAS
2097002-61-2
Physicochemical Property
logP
2.6694
Rotatable Bonds
0
Heavy Atom Count
28
Polar Areas
75.42
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
28

"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: 129103609
ChEMBL ID
CHEMBL4297627
DrugBank ID
DB14896
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: PT00934, High affinity nerve growth factor receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9
 Cell Line Info 
Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 3 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 0.07 nM
2 IC50 = 0.98 nM
3 IC50 < 1 nM
4 IC50 = 2 nM
5 IC50 = 2.1 nM
6 IC50 = 3.7 nM
7 IC50 = 5.5 nM
8 IC50 = 5.8 nM
9 IC50 = 6.2 nM
10 IC50 = 6.7 nM
11 IC50 = 7.6 nM
12 IC50 = 9.3 nM
13 IC50 = 9.8 nM
14 IC50 = 12.6 nM
15 IC50 = 110 nM
16 IC50 = 300 nM
Clinical Information about the Compound
Drug 1 ( LOXO-195 )
Drug Name LOXO-195
Company Bayer Pharmaceuticals Whippany, NJ; Loxo Oncology Stamford, CT
Indication
Solid tumour/cancer
Phase 1
Target(s)
Tropomyosin-related kinase A (TrkA)
 Target Info 
Inhibitor