General Information of the Compound
Compound ID
CP0065872
Compound Name
[3-[[4-(aminomethyl)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate
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Synonyms
LX-7101
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Structure
Formula
C23H29N7O3
Molecular Weight
451.531
Canonical SMILES
CN(C)C(=O)Oc1cccc(NC(=O)C2(CN)CCN(CC2)c2ncnc3[nH]cc(C)c23)c1
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InChI
InChI=1S/C23H29N7O3/c1-15-12-25-19-18(15)20(27-14-26-19)30-9-7-23(13-24,8-10-30)21(31)28-16-5-4-6-17(11-16)33-22(32)29(2)3/h4-6,11-12,14H,7-10,13,24H2,1-3H3,(H,28,31)(H,25,26,27)
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InChIKey
PWPNYABQEOGNNC-UHFFFAOYSA-N
CAS
1192189-69-7
Physicochemical Property
logP
2.51072
Rotatable Bonds
5
Heavy Atom Count
33
Polar Areas
129.47
Hydrogen Bond Donor Count
3
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: 56962369
SID: 136333479
ChEMBL ID
CHEMBL3356433
DrugBank ID
DB16009
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: PT02178, LIM domain kinase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 23.44 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 12.3 nM
2 IC50 = 24 nM
3 IC50 = 32 nM
4 IC50 = 54 nM
5 IC50 = 295.12 nM
Protein ID: PT01347, LIM domain kinase 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 6.761 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 1.6 nM
2 IC50 = 4.3 nM
3 IC50 = 7.5 nM
4 IC50 = 10.72 nM
5 IC50 = 309.03 nM
6 Kd < 1000 nM
Clinical Information about the Compound
Drug 1 ( LX-7101 )
Drug Name LX-7101
Company Lexicon Pharmaceuticals Inc
Indication
Glaucoma/ocular hypertension
Phase 1/2