DACTOLISIB

Search structure
Synonyms:
Status: Phase 3
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: RUJ6Z9Y0DT

Structure
InChI Key JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Smile Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChI
InChI=1S/C30H23N5O/c1-30(2,18-31)22-9-11-23(12-10-22)35-28-24-15-19(21-14-20-6-4-5-7-25(20)32-16-21)8-13-26(24)33-17-27(28)34(3)29(35)36/h4-17H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H23N5O
Molecular Weight 469.55
AlogP 5.89
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 3.0
Polar Surface Area 76.5
Molecular species NEUTRAL
Aromatic Rings 6.0
Heavy Atoms 36.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR PI3-kinase class I inhibitor PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase Atypical protein kinase group Atypical protein kinase PIKK family Atypical protein kinase FRAP subfamily
- 0.45-119 - - 95.4
Enzyme Kinase Protein Kinase Atypical protein kinase group Atypical protein kinase PIKK family
- 0.45-119 - - 95.4
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase CAMK1 family CAMK protein kinase CHK1 subfamily
- - - 50.12 -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDK7 subfamily
- - - 501.19 -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CLK family
- - - 31.62 -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase AUR family
- - - 1995.26 -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase NEK family
- - - 1995.26 -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase KHS subfamily
- - - 501.19 -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase LISK family TKL protein kinase LIMK subfamily
- - - 794.33 -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase LRRK family
- - - 1000 -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase STKR family TKL protein kinase STKR1
- - - 1258.93 -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase STKR family TKL protein kinase STKR Type 1 subfamily
- - - 794.33 -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Alk family
- - - 316.23 -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakA family
- 1000 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakB family
- 1000 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Met family
- - - 794.33 -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase PDGFR family
- - - 316.23 -
Enzyme Transferase
15-15 1.4-89 - - -13.96-23.64
Enzyme
15-15 0.45-119 - 1000 -13.96-23.64
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- 2 - - -9.93-0.93
Transporter Primary active transporter ATP-binding cassette ABCB subfamily
- 7900 - - -
Unclassified protein
- 44 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Infections 3 D007239 ClinicalTrials
Neoplasms 2 D009369 ClinicalTrials
Carcinoma, Transitional Cell 2 D002295 ClinicalTrials
Neuroendocrine Tumors 2 D018358 ClinicalTrials
Neoplasms 2 D009369 ClinicalTrials
Endometrial Neoplasms 2 D016889 ClinicalTrials
Severe Acute Respiratory Syndrome 2 D045169 ClinicalTrials
Breast Neoplasms 2 D001943 ClinicalTrials
Kidney Neoplasms 1 D007680 ClinicalTrials
Prostatic Neoplasms, Castration-Resistant 1 D064129 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 71952
ChEMBL CHEMBL1879463
DrugBank DB11651
EPA CompTox DTXSID10238599
FDA SRS RUJ6Z9Y0DT
Guide to Pharmacology 7950
PubChem 11977753
SureChEMBL SCHEMBL143623
ZINC ZINC000024760115
CONTENTS