ATUVECICLIB

Search structure
Status: Phase 1
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 63Q7F59W0V

Structure
InChI Key ACWKGTGIJRCOOM-HHHXNRCGSA-N
Smile COc1cc(F)ccc1-c1ncnc(Nc2cccc(C[S@](C)(=N)=O)c2)n1
InChI
InChI=1S/C18H18FN5O2S/c1-26-16-9-13(19)6-7-15(16)17-21-11-22-18(24-17)23-14-5-3-4-12(8-14)10-27(2,20)25/h3-9,11,20H,10H2,1-2H3,(H,21,22,23,24)/t27-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H18FN5O2S
Molecular Weight 387.44
AlogP 3.61
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 100.85
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 27.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase CAMK2 family
- 1650 - - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDC2 subfamily
- 1000-1100 - - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDK5 subfamily
- 1600 - - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDK9 subfamily
- 5-380 - - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase GSK family
- 29.1-45 - - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase MAPK family
- 2600 - - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase CAMKK family Other protein kinase Meta subfamily
- 1200 - - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase IRAK family
- 5454 - - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase MLK family TKL protein kinase MLK subfamily
- 3010 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Abl family
- 2843 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Eph family
- 1737 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Src family
- 1495 - - -
Enzyme Kinase Protein kinase regulatory subunit
- 150 - - -
Enzyme
- 5-380 - -
Other cytosolic protein
- 5-380 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Leukemia 1 D007938 ClinicalTrials

Cross References

Resources Reference
ChEMBL CHEMBL4439321
FDA SRS 63Q7F59W0V
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