Compound information

Natural Products
ZC2851603
Molecular Formula
C18H19Cl2N3O
Molecular Weight
363.090517588 g/mol
Structure
IUPAC Name
4-(5-chloro-2-methyl-phenyl)-N-(4-chlorophenyl)piperazine-1-carboxamide
InChI
InChI=1S/C18H19Cl2N3O/c1-13-2-3-15(20)12-17(13)22-8-10-23(11-9-22)18(24)21-16-6-4-14(19)5-7-16/h2-7,12H,8-11H2,1H3,(H,21,24)
InChI Key
UQSJMUSSYWOJBT-UHFFFAOYSA-N
SMILES
Cc1ccc(Cl)cc1N1CCN(C(=O)Nc2ccc(Cl)cc2)CC1
Source
ZINC000002562096

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 24 Ring Count 3
Heteroatom Count 6 Rotatable Bond Count 2
Hydrogen Bond Acceptor Count 2 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 35.58 Å2 LogP 4.881
LogS -5.975 LogD 4.242


Absorption

Property Value Property Value
Pgp inhibitor 0.995 Pgp substrate 0.932
HIA 0.965 F20 % 0.992
F30 % 0.979 Caco-2 -4.867
MDCK -4.781


Distribution

Property Value Property Value
BBB Penetration 0.006 PPB 98.787
VD 1.048 Fu 1.969


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.45 CYP1A2 substrate 0.832
CYP2A6 substrate 0.725 CYP2B6 substrate 0.698
CYP2C19 inhibitor 0.854 CYP2C19 substrate 0.905
CYP2C8 substrate 0.93 CYP2C9 inhibitor 0.589
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.62
CYP2D6 substrate 0.987 CYP2E1 substrate 0.98
CYP3A4 inhibitor 0.368 CYP3A4 substrate 0.997


Excretion

Property Value Property Value
T1/2 0.375 CL 3.565


Toxicity

Property Value Property Value
hERG Blockers 0.981 Hepatotoxicity 0.996
Mutagenicity 0.001 Rat Oral Acute Toxicity 0.215
FDAMDD 0.418 Skin Sensitization 0.882
Carcinogenicity 0.92 Eye Corrosion 0.003
Eye Irritation 0.001 Respiratory Toxicity 0.181


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 1.134 IGC50 3.973
LC50FM 1.125 LC50DM -1.814


Tox21 Pathway

Property Value Property Value
NR-AR 0.432 NR-AR-LBD 0.216
NR-AhR 0.816 NR-Aromatase 0.294
NR-ER 0.547 NR-ER-LBD 0.397
NR-PPAR-gamma 0.359 SR-ARE 0.846
SR-ATAD5 0.601 SR-HSE 0.161
SR-MMP 0.635 SR-p53 0.699


Similar covalent inhibitors

CI006692

Similarity Score: 0.54

CI006687

Similarity Score: 0.53

CI006689

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.