MILCICLIB

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 688000M8S8

Structure
InChI Key RXZMYLDMFYNEIM-UHFFFAOYSA-N
Smile CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc1-2
InChI
InChI=1S/C25H32N8O/c1-25(2)14-16-15-27-24(29-20(16)22-19(25)21(23(34)26-3)30-32(22)5)28-17-6-8-18(9-7-17)33-12-10-31(4)11-13-33/h6-9,15H,10-14H2,1-5H3,(H,26,34)(H,27,28,29)

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H32N8O
Molecular Weight 460.59
AlogP 2.57
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 34.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Cyclin-dependent kinase 1 inhibitor PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDC2 subfamily
- 45-363 - - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDK5 subfamily
- 4-383 - - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDK7 subfamily
- 150-150 - - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDK9 subfamily
- 7700 - - -
Enzyme Kinase Protein Kinase CMGC protein kinase group
- 4-383 - - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase AUR family
- 1051 - - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase NEK family
- 1065 - - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase WEE family Other protein kinase WEE1
- - 27 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase WEE family
- - 14 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Abl family
- 478 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase EGFR family
- 3069 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase FGFR family
- 1207 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase PDGFR family
- 668 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Ret family
- 1933 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Src family
- 209 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Trk family
- 53 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase VEGFR family
- 920 - - -
Enzyme Kinase Protein kinase regulatory subunit
- 4-383 - - -
Other cytosolic protein
- 9-1200 - - -
Unclassified protein
- 270 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Carcinoma, Hepatocellular 2 D006528 ClinicalTrials
Thymoma 2 D013945 ClinicalTrials
Thymoma 2 D013945 ClinicalTrials

Cross References

Resources Reference
ChEMBL CHEMBL564829
DrugBank DB16232
EPA CompTox DTXSID80230186
FDA SRS 688000M8S8
Guide to Pharmacology 7938
PDB P48
PubChem 16718576
SureChEMBL SCHEMBL619139
ZINC ZINC000053119602
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