Compound information

Natural Products
ZC1897708
Molecular Formula
C18H21ClN4O
Molecular Weight
344.140388972 g/mol
Structure
IUPAC Name
N-(3-chloro-2-methyl-phenyl)-4-(3-pyridylmethyl)piperazine-1-carboxamide
InChI
InChI=1S/C18H21ClN4O/c1-14-16(19)5-2-6-17(14)21-18(24)23-10-8-22(9-11-23)13-15-4-3-7-20-12-15/h2-7,12H,8-11,13H2,1H3,(H,21,24)
InChI Key
LRVKUBSUEUWVMG-UHFFFAOYSA-N
SMILES
Cc1c(Cl)cccc1NC(=O)N1CCN(Cc2cccnc2)CC1
Source
ZINC000013324867

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 24 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 2.622
LogS -2.741 LogD 2.97


Absorption

Property Value Property Value
Pgp inhibitor 0.37 Pgp substrate 0.64
HIA 0.963 F20 % 0.985
F30 % 0.972 Caco-2 -4.866
MDCK -4.756


Distribution

Property Value Property Value
BBB Penetration 0.735 PPB 92.839
VD 1.345 Fu 0.624


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.075 CYP1A2 substrate 0.791
CYP2A6 substrate 0.865 CYP2B6 substrate 0.767
CYP2C19 inhibitor 0.785 CYP2C19 substrate 0.865
CYP2C8 substrate 0.886 CYP2C9 inhibitor 0.803
CYP2C9 substrate 0.993 CYP2D6 inhibitor 0.974
CYP2D6 substrate 0.998 CYP2E1 substrate 0.92
CYP3A4 inhibitor 0.579 CYP3A4 substrate 0.995


Excretion

Property Value Property Value
T1/2 0.552 CL 11.273


Toxicity

Property Value Property Value
hERG Blockers 0.279 Hepatotoxicity 0.664
Mutagenicity 0.0 Rat Oral Acute Toxicity 0.847
FDAMDD 0.524 Skin Sensitization 0.968
Carcinogenicity 0.085 Eye Corrosion 0.001
Eye Irritation 0.0 Respiratory Toxicity 0.926


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.551 IGC50 2.65
LC50FM 2.753 LC50DM 0.135


Tox21 Pathway

Property Value Property Value
NR-AR 0.409 NR-AR-LBD 0.204
NR-AhR 0.776 NR-Aromatase 0.042
NR-ER 0.349 NR-ER-LBD 0.341
NR-PPAR-gamma 0.147 SR-ARE 0.86
SR-ATAD5 0.337 SR-HSE 0.188
SR-MMP 0.015 SR-p53 0.069


Similar covalent inhibitors

CI001851

Similarity Score: 0.54

CI001030

Similarity Score: 0.52

CI001853

Similarity Score: 0.52



Similar covalent drugs

No similar covalent drugs found for this compound.