LEROCICLIB

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
UNII WBH8AY6ENB

Structure

InChI Key YPJRHEKCFKOVRT-UHFFFAOYSA-N
Smiles CC(C)N1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1
InChI
InChI=1S/C26H34N8O/c1-18(2)32-10-12-33(13-11-32)20-6-7-22(27-16-20)30-25-28-15-19-14-21-24(35)29-17-26(8-4-3-5-9-26)34(21)23(19)31-25/h6-7,14-16,18H,3-5,8-13,17H2,1-2H3,(H,29,35)(H,27,28,30,31)

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H34N8O
Molecular Weight 474.61
AlogP 3.5
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 91.21
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 35.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase CAMK1 family CAMK protein kinase NuaK subfamily
- - 0.7 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDK9 subfamily
- 280 - - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase NEK family
- - 0.2 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase TTK family
- - 4.2 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase ULK family
- - 5.5 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase PDGFR family
- - 6.5-22 - -
Other cytosolic protein
- 280 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 280 0.2-22 - -

Cross References

Resources Reference
ChEMBL CHEMBL3904602
DrugBank DB16218
FDA SRS WBH8AY6ENB
Guide to Pharmacology 10313
SureChEMBL SCHEMBL16036885
CONTENTS