Compound information

Natural Products
ZC1501364
Molecular Formula
C18H21FN4O2
Molecular Weight
344.164854132 g/mol
Structure
IUPAC Name
4-[(3-fluoro-4-methoxy-phenyl)methyl]-N-(3-pyridyl)piperazine-1-carboxamide
InChI
InChI=1S/C18H21FN4O2/c1-25-17-5-4-14(11-16(17)19)13-22-7-9-23(10-8-22)18(24)21-15-3-2-6-20-12-15/h2-6,11-12H,7-10,13H2,1H3,(H,21,24)
InChI Key
FVLZUXWHTUBOOQ-UHFFFAOYSA-N
SMILES
COc1ccc(CN2CCN(C(=O)Nc3cccnc3)CC2)cc1F
Source
ZINC000023701332

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 25 Ring Count 3
Heteroatom Count 7 Rotatable Bond Count 4
Hydrogen Bond Acceptor Count 4 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 57.7 Å2 LogP 1.979
LogS -2.584 LogD 2.449


Absorption

Property Value Property Value
Pgp inhibitor 0.888 Pgp substrate 0.711
HIA 0.964 F20 % 0.957
F30 % 0.874 Caco-2 -4.89
MDCK -5.272


Distribution

Property Value Property Value
BBB Penetration 0.737 PPB 72.762
VD 1.37 Fu 0.473


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.106 CYP1A2 substrate 0.766
CYP2A6 substrate 0.796 CYP2B6 substrate 0.734
CYP2C19 inhibitor 0.438 CYP2C19 substrate 0.881
CYP2C8 substrate 0.881 CYP2C9 inhibitor 0.491
CYP2C9 substrate 0.817 CYP2D6 inhibitor 0.939
CYP2D6 substrate 0.997 CYP2E1 substrate 0.954
CYP3A4 inhibitor 0.324 CYP3A4 substrate 0.995


Excretion

Property Value Property Value
T1/2 0.672 CL 11.311


Toxicity

Property Value Property Value
hERG Blockers 0.493 Hepatotoxicity 0.862
Mutagenicity 0.001 Rat Oral Acute Toxicity 0.83
FDAMDD 0.421 Skin Sensitization 0.947
Carcinogenicity 0.09 Eye Corrosion 0.002
Eye Irritation 0.0 Respiratory Toxicity 0.963


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.547 IGC50 2.428
LC50FM -1.919 LC50DM -3.571


Tox21 Pathway

Property Value Property Value
NR-AR 0.389 NR-AR-LBD 0.21
NR-AhR 0.736 NR-Aromatase 0.032
NR-ER 0.375 NR-ER-LBD 0.316
NR-PPAR-gamma 0.138 SR-ARE 0.807
SR-ATAD5 0.337 SR-HSE 0.093
SR-MMP 0.021 SR-p53 0.061


Similar covalent inhibitors

CI001874

Similarity Score: 0.63

CI001030

Similarity Score: 0.58

CI001094

Similarity Score: 0.58

CI001272

Similarity Score: 0.58

CI001854

Similarity Score: 0.56



Similar covalent drugs

No similar covalent drugs found for this compound.