Compound information

Natural Products
ZC2751996
Molecular Formula
C25H26ClFN4O4
Molecular Weight
500.162661212 g/mol
Structure
IUPAC Name
N-(3-chloro-4-fluoro-phenyl)-6-[2-(5,8-dioxa-10-azadispiro[2.0.44.33]undecan-10-yl)ethoxy]-7-methoxy-quinazolin-4-amine
InChI
InChI=1S/C25H26ClFN4O4/c1-32-21-12-20-17(23(29-15-28-20)30-16-2-3-19(27)18(26)10-16)11-22(21)33-7-6-31-13-24(4-5-24)25(14-31)34-8-9-35-25/h2-3,10-12,15H,4-9,13-14H2,1H3,(H,28,29,30)
InChI Key
OXWUWXCJDBRCCG-UHFFFAOYSA-N
SMILES
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CC2(CC2)C2(C1)OCCO2
Source
ZINC000137136675

Warheads

Cyclopropane


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 35 Ring Count 6
Heteroatom Count 10 Rotatable Bond Count 7
Hydrogen Bond Acceptor Count 8 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 77.97 Å2 LogP 3.956
LogS -4.808 LogD 3.642


Absorption

Property Value Property Value
Pgp inhibitor 0.994 Pgp substrate 0.562
HIA 0.967 F20 % 0.985
F30 % 0.963 Caco-2 -4.887
MDCK -5.058


Distribution

Property Value Property Value
BBB Penetration 0.223 PPB 98.269
VD 2.032 Fu 1.357


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.988 CYP1A2 substrate 0.72
CYP2A6 substrate 0.569 CYP2B6 substrate 0.799
CYP2C19 inhibitor 0.656 CYP2C19 substrate 0.878
CYP2C8 substrate 0.869 CYP2C9 inhibitor 0.148
CYP2C9 substrate 0.426 CYP2D6 inhibitor 0.546
CYP2D6 substrate 0.763 CYP2E1 substrate 0.149
CYP3A4 inhibitor 0.675 CYP3A4 substrate 0.925


Excretion

Property Value Property Value
T1/2 0.055 CL 7.933


Toxicity

Property Value Property Value
hERG Blockers 0.85 Hepatotoxicity 0.919
Mutagenicity 0.027 Rat Oral Acute Toxicity 0.464
FDAMDD 0.599 Skin Sensitization 0.005
Carcinogenicity 0.749 Eye Corrosion 0.001
Eye Irritation 0.0 Respiratory Toxicity 0.882


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 1.22 IGC50 3.739
LC50FM -6.475 LC50DM 3.617


Tox21 Pathway

Property Value Property Value
NR-AR 0.38 NR-AR-LBD 0.844
NR-AhR 0.776 NR-Aromatase 0.677
NR-ER 0.586 NR-ER-LBD 0.694
NR-PPAR-gamma 0.451 SR-ARE 0.916
SR-ATAD5 0.863 SR-HSE 0.961
SR-MMP 0.915 SR-p53 0.925


Similar covalent inhibitors

CI001289

Similarity Score: 0.51

CI001344

Similarity Score: 0.51

CI003707

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.