Compound information

Natural Products
ZC3177589
Molecular Formula
C24H18ClFN4O2
Molecular Weight
448.110231716 g/mol
Structure
IUPAC Name
N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]prop-2-enamide
InChI
InChI=1S/C24H18ClFN4O2/c1-2-23(31)29-17-6-8-21-19(11-17)24(28-14-27-21)30-18-7-9-22(20(25)12-18)32-13-15-4-3-5-16(26)10-15/h2-12,14H,1,13H2,(H,29,31)(H,27,28,30)
InChI Key
MVZGYPSXNDCANY-UHFFFAOYSA-N
SMILES
C=CC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Source
ZINC000052509434

Warheads

Acrylamide


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 32 Ring Count 4
Heteroatom Count 8 Rotatable Bond Count 7
Hydrogen Bond Acceptor Count 5 Hydrogen Bond Donor Count 2
Topological Polar Surface Area 76.14 Å2 LogP 5.131
LogS -5.624 LogD 3.934


Absorption

Property Value Property Value
Pgp inhibitor 0.785 Pgp substrate 0.714
HIA 0.964 F20 % 0.992
F30 % 0.963 Caco-2 -5.059
MDCK -4.959


Distribution

Property Value Property Value
BBB Penetration 0.757 PPB 99.456
VD 0.84 Fu 2.088


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.986 CYP1A2 substrate 0.84
CYP2A6 substrate 0.536 CYP2B6 substrate 0.642
CYP2C19 inhibitor 0.827 CYP2C19 substrate 0.962
CYP2C8 substrate 0.951 CYP2C9 inhibitor 0.847
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.902
CYP2D6 substrate 0.859 CYP2E1 substrate 0.748
CYP3A4 inhibitor 0.757 CYP3A4 substrate 0.997


Excretion

Property Value Property Value
T1/2 0.254 CL 5.82


Toxicity

Property Value Property Value
hERG Blockers 0.336 Hepatotoxicity 1.0
Mutagenicity 0.423 Rat Oral Acute Toxicity 0.04
FDAMDD 0.839 Skin Sensitization 0.797
Carcinogenicity 0.025 Eye Corrosion 0.004
Eye Irritation 0.001 Respiratory Toxicity 0.888


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 1.993 IGC50 5.459
LC50FM -1.428 LC50DM 6.838


Tox21 Pathway

Property Value Property Value
NR-AR 0.576 NR-AR-LBD 0.673
NR-AhR 0.975 NR-Aromatase 0.598
NR-ER 0.831 NR-ER-LBD 0.687
NR-PPAR-gamma 0.97 SR-ARE 0.946
SR-ATAD5 0.918 SR-HSE 0.904
SR-MMP 0.971 SR-p53 0.961


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