Compound information

Natural Products
ZC3271560
Molecular Formula
C26H17ClFN3O3
Molecular Weight
473.094247304 g/mol
Structure
IUPAC Name
5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-carbaldehyde
InChI
InChI=1S/C26H17ClFN3O3/c27-22-12-19(5-8-25(22)33-14-16-2-1-3-18(28)10-16)31-26-21-11-17(4-7-23(21)29-15-30-26)24-9-6-20(13-32)34-24/h1-13,15H,14H2,(H,29,30,31)
InChI Key
XQPZOUAAXRXPAM-UHFFFAOYSA-N
SMILES
O=Cc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
Source
ZINC000022054569

Warheads

Aldehydic carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 34 Ring Count 5
Heteroatom Count 8 Rotatable Bond Count 7
Hydrogen Bond Acceptor Count 6 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 77.25 Å2 LogP 5.812
LogS -6.006 LogD 3.914


Absorption

Property Value Property Value
Pgp inhibitor 0.125 Pgp substrate 0.006
HIA 0.965 F20 % 0.991
F30 % 0.979 Caco-2 -5.136
MDCK -4.958


Distribution

Property Value Property Value
BBB Penetration 0.258 PPB 98.346
VD 1.643 Fu 1.977


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.981 CYP1A2 substrate 0.873
CYP2A6 substrate 0.43 CYP2B6 substrate 0.725
CYP2C19 inhibitor 0.624 CYP2C19 substrate 0.949
CYP2C8 substrate 0.917 CYP2C9 inhibitor 0.738
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.094
CYP2D6 substrate 0.819 CYP2E1 substrate 0.498
CYP3A4 inhibitor 0.546 CYP3A4 substrate 0.997


Excretion

Property Value Property Value
T1/2 0.101 CL 6.52


Toxicity

Property Value Property Value
hERG Blockers 0.468 Hepatotoxicity 0.999
Mutagenicity 0.058 Rat Oral Acute Toxicity 0.023
FDAMDD 0.569 Skin Sensitization 0.002
Carcinogenicity 0.404 Eye Corrosion 0.002
Eye Irritation 0.0 Respiratory Toxicity 0.884


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 1.818 IGC50 5.695
LC50FM -5.261 LC50DM 6.066


Tox21 Pathway

Property Value Property Value
NR-AR 0.811 NR-AR-LBD 0.818
NR-AhR 0.936 NR-Aromatase 0.817
NR-ER 0.895 NR-ER-LBD 0.838
NR-PPAR-gamma 0.968 SR-ARE 0.909
SR-ATAD5 0.924 SR-HSE 0.922
SR-MMP 0.89 SR-p53 0.962


Similar covalent inhibitors

CI003711

Similarity Score: 0.55

CI001494

Similarity Score: 0.52

CI001495

Similarity Score: 0.52

CI003536

Similarity Score: 0.52

CI003551

Similarity Score: 0.51

CI003654

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.