Compound information

Natural Products
ZC1776997
Molecular Formula
C17H19ClN4O
Molecular Weight
330.124738908 g/mol
Structure
IUPAC Name
N-(4-chlorophenyl)-4-(3-pyridylmethyl)piperazine-1-carboxamide
InChI
InChI=1S/C17H19ClN4O/c18-15-3-5-16(6-4-15)20-17(23)22-10-8-21(9-11-22)13-14-2-1-7-19-12-14/h1-7,12H,8-11,13H2,(H,20,23)
InChI Key
YFRQAFVUPMAMIP-UHFFFAOYSA-N
SMILES
O=C(Nc1ccc(Cl)cc1)N1CCN(Cc2cccnc2)CC1
Source
ZINC000020467106

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 23 Ring Count 3
Heteroatom Count 6 Rotatable Bond Count 3
Hydrogen Bond Acceptor Count 3 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 48.47 Å2 LogP 2.246
LogS -2.942 LogD 2.718


Absorption

Property Value Property Value
Pgp inhibitor 0.75 Pgp substrate 0.874
HIA 0.953 F20 % 0.985
F30 % 0.945 Caco-2 -4.794
MDCK -5.02


Distribution

Property Value Property Value
BBB Penetration 0.387 PPB 78.066
VD 1.097 Fu 0.665


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.262 CYP1A2 substrate 0.778
CYP2A6 substrate 0.833 CYP2B6 substrate 0.724
CYP2C19 inhibitor 0.807 CYP2C19 substrate 0.845
CYP2C8 substrate 0.894 CYP2C9 inhibitor 0.815
CYP2C9 substrate 0.963 CYP2D6 inhibitor 0.985
CYP2D6 substrate 0.998 CYP2E1 substrate 0.882
CYP3A4 inhibitor 0.148 CYP3A4 substrate 0.988


Excretion

Property Value Property Value
T1/2 0.533 CL 12.261


Toxicity

Property Value Property Value
hERG Blockers 0.724 Hepatotoxicity 0.824
Mutagenicity 0.001 Rat Oral Acute Toxicity 0.858
FDAMDD 0.535 Skin Sensitization 0.92
Carcinogenicity 0.075 Eye Corrosion 0.002
Eye Irritation 0.001 Respiratory Toxicity 0.879


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.613 IGC50 2.845
LC50FM 0.883 LC50DM -3.076


Tox21 Pathway

Property Value Property Value
NR-AR 0.319 NR-AR-LBD 0.205
NR-AhR 0.796 NR-Aromatase 0.035
NR-ER 0.346 NR-ER-LBD 0.313
NR-PPAR-gamma 0.149 SR-ARE 0.87
SR-ATAD5 0.364 SR-HSE 0.198
SR-MMP 0.025 SR-p53 0.095


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Similar covalent drugs

No similar covalent drugs found for this compound.