PREXASERTIB

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 820NH671E6

Structure
InChI Key DOTGPNHGTYJDEP-UHFFFAOYSA-N
Smile COc1cccc(OCCCN)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1
InChI
InChI=1S/C18H19N7O2/c1-26-14-4-2-5-15(27-7-3-6-19)18(14)13-8-16(25-24-13)23-17-11-21-12(9-20)10-22-17/h2,4-5,8,10-11H,3,6-7,19H2,1H3,(H2,22,23,24,25)

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H19N7O2
Molecular Weight 365.4
AlogP 2.22
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 134.76
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 27.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Serine/threonine-protein kinase Chk1 inhibitor
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase RSK family AGC protein kinase p70 subfamily
- 382.18 - - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase CAMK1 family CAMK protein kinase AMPK subfamily
- 101.62 - - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase CAMK1 family CAMK protein kinase CHK1 subfamily
- 0.54-0.6 - - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase CAMK1 family CAMK protein kinase NuaK subfamily
- 64 - - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase RAD53 family
- 8-32.57 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase PDGFR family
- 385.98 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Src family
- 4409 - - -
Enzyme Kinase Protein kinase regulatory subunit
- 101.62 - - -
Enzyme Transferase
- - - - 11.64-18.87
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - -3.28--3.01
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- 3300-20000 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Ovarian Neoplasms 2 D010051 ClinicalTrials
Breast Neoplasms 2 D001943 ClinicalTrials
Neoplasms 2 D009369 ClinicalTrials
Small Cell Lung Carcinoma 2 D055752 ClinicalTrials
Neoplasms 2 D009369 ClinicalTrials
Myelodysplastic Syndromes 1 D009190 ClinicalTrials
Leukemia, Myeloid, Acute 1 D015470 ClinicalTrials
Medulloblastoma 1 D008527 ClinicalTrials
Neoplasm Metastasis 1 D009362 ClinicalTrials
Leukemia, Myelomonocytic, Chronic 1 D015477 ClinicalTrials
Central Nervous System Neoplasms 1 D016543 ClinicalTrials
Brain Neoplasms 1 D001932 ClinicalTrials
Glioma 1 D005910 ClinicalTrials
Carcinoma, Squamous Cell 1 D002294 ClinicalTrials
Carcinoma, Squamous Cell 1 D002294 ClinicalTrials
Carcinoma, Non-Small-Cell Lung 1 D002289 ClinicalTrials
Colorectal Neoplasms 1 D015179 ClinicalTrials
Head and Neck Neoplasms 1 D006258 ClinicalTrials

Cross References

Resources Reference
CAS NUMBER 1234015-52-1
ChEMBL CHEMBL3544911
DrugBank DB12008
FDA SRS 820NH671E6
Guide to Pharmacology 9549
PubChem 46700756
SureChEMBL SCHEMBL1975451
ZINC ZINC000095837013
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