Compound information

Natural Products
ZC1472479
Molecular Formula
C18H22N4O2
Molecular Weight
326.174275944 g/mol
Structure
IUPAC Name
N-(2-methoxy-4-pyridyl)-4-(3-pyridylmethyl)piperidine-1-carboxamide
InChI
InChI=1S/C18H22N4O2/c1-24-17-12-16(4-8-20-17)21-18(23)22-9-5-14(6-10-22)11-15-3-2-7-19-13-15/h2-4,7-8,12-14H,5-6,9-11H2,1H3,(H,20,21,23)
InChI Key
JJMPMXCWOOPJPY-UHFFFAOYSA-N
SMILES
COc1cc(NC(=O)N2CCC(Cc3cccnc3)CC2)ccn1
Source
ZINC000577973918

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 67.35 Å2 LogP 2.745
LogS -2.901 LogD 2.779


Absorption

Property Value Property Value
Pgp inhibitor 0.083 Pgp substrate 0.426
HIA 0.967 F20 % 0.993
F30 % 0.916 Caco-2 -4.796
MDCK -5.213


Distribution

Property Value Property Value
BBB Penetration 0.204 PPB 79.138
VD 0.886 Fu 0.85


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.893 CYP1A2 substrate 0.747
CYP2A6 substrate 0.57 CYP2B6 substrate 0.74
CYP2C19 inhibitor 0.832 CYP2C19 substrate 0.859
CYP2C8 substrate 0.685 CYP2C9 inhibitor 0.801
CYP2C9 substrate 0.089 CYP2D6 inhibitor 0.53
CYP2D6 substrate 0.989 CYP2E1 substrate 0.664
CYP3A4 inhibitor 0.893 CYP3A4 substrate 0.989


Excretion

Property Value Property Value
T1/2 0.711 CL 10.15


Toxicity

Property Value Property Value
hERG Blockers 0.965 Hepatotoxicity 0.886
Mutagenicity 0.001 Rat Oral Acute Toxicity 0.053
FDAMDD 0.789 Skin Sensitization 0.999
Carcinogenicity 0.137 Eye Corrosion 0.003
Eye Irritation 0.002 Respiratory Toxicity 0.773


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 1.003 IGC50 2.877
LC50FM -0.625 LC50DM 3.334


Tox21 Pathway

Property Value Property Value
NR-AR 0.155 NR-AR-LBD 0.183
NR-AhR 0.637 NR-Aromatase 0.516
NR-ER 0.304 NR-ER-LBD 0.272
NR-PPAR-gamma 0.25 SR-ARE 0.8
SR-ATAD5 0.588 SR-HSE 0.264
SR-MMP 0.546 SR-p53 0.113


Similar covalent inhibitors

CI001855

Similarity Score: 0.58

CI001860

Similarity Score: 0.57

CI000778

Similarity Score: 0.55



Similar covalent drugs

No similar covalent drugs found for this compound.