Compound information

Natural Products
ZC1782474
Molecular Formula
C18H22N4OS
Molecular Weight
342.151432324 g/mol
Structure
IUPAC Name
N-(3-methylsulfanylphenyl)-4-(3-pyridylmethyl)piperazine-1-carboxamide
InChI
InChI=1S/C18H22N4OS/c1-24-17-6-2-5-16(12-17)20-18(23)22-10-8-21(9-11-22)14-15-4-3-7-19-13-15/h2-7,12-13H,8-11,14H2,1H3,(H,20,23)
InChI Key
FVGSNIHJVIZRNB-UHFFFAOYSA-N
SMILES
CSc1cccc(NC(=O)N2CCN(Cc3cccnc3)CC2)c1
Source
ZINC000013325067

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 24 Ring Count 3
Heteroatom Count 6 Rotatable Bond Count 4
Hydrogen Bond Acceptor Count 4 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 48.47 Å2 LogP 2.257
LogS -3.088 LogD 3.186


Absorption

Property Value Property Value
Pgp inhibitor 0.989 Pgp substrate 0.888
HIA 0.82 F20 % 0.973
F30 % 0.903 Caco-2 -5.158
MDCK -5.15


Distribution

Property Value Property Value
BBB Penetration 0.835 PPB 95.049
VD 1.106 Fu 0.934


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.542 CYP1A2 substrate 0.793
CYP2A6 substrate 0.795 CYP2B6 substrate 0.73
CYP2C19 inhibitor 0.897 CYP2C19 substrate 0.932
CYP2C8 substrate 0.851 CYP2C9 inhibitor 0.832
CYP2C9 substrate 0.374 CYP2D6 inhibitor 0.986
CYP2D6 substrate 0.995 CYP2E1 substrate 0.86
CYP3A4 inhibitor 0.472 CYP3A4 substrate 0.987


Excretion

Property Value Property Value
T1/2 0.76 CL 11.673


Toxicity

Property Value Property Value
hERG Blockers 0.548 Hepatotoxicity 0.914
Mutagenicity 0.001 Rat Oral Acute Toxicity 0.838
FDAMDD 0.607 Skin Sensitization 0.981
Carcinogenicity 0.048 Eye Corrosion 0.001
Eye Irritation 0.002 Respiratory Toxicity 0.958


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.579 IGC50 3.168
LC50FM 2.84 LC50DM -1.462


Tox21 Pathway

Property Value Property Value
NR-AR 0.375 NR-AR-LBD 0.202
NR-AhR 0.729 NR-Aromatase 0.033
NR-ER 0.338 NR-ER-LBD 0.318
NR-PPAR-gamma 0.151 SR-ARE 0.804
SR-ATAD5 0.349 SR-HSE 0.218
SR-MMP 0.023 SR-p53 0.07


Similar covalent inhibitors

CI001030

Similarity Score: 0.56

CI001272

Similarity Score: 0.56

CI001874

Similarity Score: 0.56

CI001094

Similarity Score: 0.54

CI001854

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.