Compound information

Natural Products
ZC2216357
Molecular Formula
C17H18Cl2N4O
Molecular Weight
364.085766556 g/mol
Structure
IUPAC Name
N-(2,3-dichlorophenyl)-4-(3-pyridylmethyl)piperazine-1-carboxamide
InChI
InChI=1S/C17H18Cl2N4O/c18-14-4-1-5-15(16(14)19)21-17(24)23-9-7-22(8-10-23)12-13-3-2-6-20-11-13/h1-6,11H,7-10,12H2,(H,21,24)
InChI Key
XKNHRNKHSWDCOR-UHFFFAOYSA-N
SMILES
O=C(Nc1cccc(Cl)c1Cl)N1CCN(Cc2cccnc2)CC1
Source
ZINC000013324353

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 24 Ring Count 3
Heteroatom Count 7 Rotatable Bond Count 3
Hydrogen Bond Acceptor Count 3 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 48.47 Å2 LogP 2.948
LogS -2.838 LogD 3.156


Absorption

Property Value Property Value
Pgp inhibitor 0.477 Pgp substrate 0.67
HIA 0.963 F20 % 0.988
F30 % 0.975 Caco-2 -4.849
MDCK -4.71


Distribution

Property Value Property Value
BBB Penetration 0.632 PPB 92.432
VD 2.209 Fu 0.71


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.588 CYP1A2 substrate 0.78
CYP2A6 substrate 0.87 CYP2B6 substrate 0.77
CYP2C19 inhibitor 0.705 CYP2C19 substrate 0.858
CYP2C8 substrate 0.882 CYP2C9 inhibitor 0.939
CYP2C9 substrate 0.994 CYP2D6 inhibitor 0.991
CYP2D6 substrate 0.997 CYP2E1 substrate 0.899
CYP3A4 inhibitor 0.692 CYP3A4 substrate 0.997


Excretion

Property Value Property Value
T1/2 0.502 CL 11.033


Toxicity

Property Value Property Value
hERG Blockers 0.677 Hepatotoxicity 0.698
Mutagenicity 0.001 Rat Oral Acute Toxicity 0.802
FDAMDD 0.707 Skin Sensitization 0.828
Carcinogenicity 0.06 Eye Corrosion 0.001
Eye Irritation 0.0 Respiratory Toxicity 0.919


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.679 IGC50 2.794
LC50FM 3.009 LC50DM -0.229


Tox21 Pathway

Property Value Property Value
NR-AR 0.409 NR-AR-LBD 0.241
NR-AhR 0.753 NR-Aromatase 0.047
NR-ER 0.352 NR-ER-LBD 0.345
NR-PPAR-gamma 0.161 SR-ARE 0.863
SR-ATAD5 0.392 SR-HSE 0.274
SR-MMP 0.015 SR-p53 0.108


Similar covalent inhibitors

CI001851

Similarity Score: 0.55

CI001030

Similarity Score: 0.54

CI001853

Similarity Score: 0.54

CI001852

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.