Compound information

Natural Products
ZC2940677
Molecular Formula
C20H18ClFN4OS
Molecular Weight
416.087388096 g/mol
Structure
IUPAC Name
N-(2-chlorophenyl)-4-[4-(4-fluorophenyl)thiazol-2-yl]piperazine-1-carboxamide
InChI
InChI=1S/C20H18ClFN4OS/c21-16-3-1-2-4-17(16)23-19(27)25-9-11-26(12-10-25)20-24-18(13-28-20)14-5-7-15(22)8-6-14/h1-8,13H,9-12H2,(H,23,27)
InChI Key
SRPUIOGNINCROR-UHFFFAOYSA-N
SMILES
O=C(Nc1ccccc1Cl)N1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1
Source
ZINC000001337217

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 28 Ring Count 4
Heteroatom Count 8 Rotatable Bond Count 3
Hydrogen Bond Acceptor Count 4 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 48.47 Å2 LogP 5.094
LogS -5.755 LogD 4.801


Absorption

Property Value Property Value
Pgp inhibitor 0.767 Pgp substrate 0.03
HIA 0.963 F20 % 0.995
F30 % 0.979 Caco-2 -4.468
MDCK -4.663


Distribution

Property Value Property Value
BBB Penetration 0.003 PPB 98.675
VD 2.135 Fu 1.851


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.99 CYP1A2 substrate 0.763
CYP2A6 substrate 0.364 CYP2B6 substrate 0.702
CYP2C19 inhibitor 0.784 CYP2C19 substrate 0.719
CYP2C8 substrate 0.865 CYP2C9 inhibitor 0.907
CYP2C9 substrate 0.999 CYP2D6 inhibitor 0.03
CYP2D6 substrate 0.991 CYP2E1 substrate 0.46
CYP3A4 inhibitor 0.435 CYP3A4 substrate 1.0


Excretion

Property Value Property Value
T1/2 0.122 CL 3.08


Toxicity

Property Value Property Value
hERG Blockers 0.67 Hepatotoxicity 0.952
Mutagenicity 0.011 Rat Oral Acute Toxicity 0.066
FDAMDD 0.568 Skin Sensitization 0.755
Carcinogenicity 0.926 Eye Corrosion 0.002
Eye Irritation 0.0 Respiratory Toxicity 0.874


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.624 IGC50 3.916
LC50FM -2.712 LC50DM -5.803


Tox21 Pathway

Property Value Property Value
NR-AR 0.785 NR-AR-LBD 0.258
NR-AhR 0.802 NR-Aromatase 0.064
NR-ER 0.767 NR-ER-LBD 0.575
NR-PPAR-gamma 0.837 SR-ARE 0.882
SR-ATAD5 0.848 SR-HSE 0.229
SR-MMP 0.913 SR-p53 0.772


Similar covalent inhibitors

CI000696

Similarity Score: 0.57



Similar covalent drugs

No similar covalent drugs found for this compound.