Compound information

Natural Products
ZC488891
Molecular Formula
C17H21N5O2
Molecular Weight
327.169524912 g/mol
Structure
IUPAC Name
N-(6-methoxy-3-pyridyl)-4-(3-pyridylmethyl)piperazine-1-carboxamide
InChI
InChI=1S/C17H21N5O2/c1-24-16-5-4-15(12-19-16)20-17(23)22-9-7-21(8-10-22)13-14-3-2-6-18-11-14/h2-6,11-12H,7-10,13H2,1H3,(H,20,23)
InChI Key
RJWKBJDOVARPCI-UHFFFAOYSA-N
SMILES
COc1ccc(NC(=O)N2CCN(Cc3cccnc3)CC2)cn1
Source
ZINC000044950934

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 24 Ring Count 3
Heteroatom Count 7 Rotatable Bond Count 4
Hydrogen Bond Acceptor Count 5 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 70.59 Å2 LogP 1.214
LogS -1.732 LogD 1.955


Absorption

Property Value Property Value
Pgp inhibitor 0.126 Pgp substrate 0.933
HIA 0.834 F20 % 0.934
F30 % 0.692 Caco-2 -4.803
MDCK -5.242


Distribution

Property Value Property Value
BBB Penetration 0.465 PPB 61.274
VD 1.369 Fu 0.362


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.104 CYP1A2 substrate 0.739
CYP2A6 substrate 0.733 CYP2B6 substrate 0.729
CYP2C19 inhibitor 0.152 CYP2C19 substrate 0.756
CYP2C8 substrate 0.808 CYP2C9 inhibitor 0.447
CYP2C9 substrate 0.732 CYP2D6 inhibitor 0.616
CYP2D6 substrate 0.998 CYP2E1 substrate 0.821
CYP3A4 inhibitor 0.183 CYP3A4 substrate 0.989


Excretion

Property Value Property Value
T1/2 0.796 CL 12.048


Toxicity

Property Value Property Value
hERG Blockers 0.111 Hepatotoxicity 0.281
Mutagenicity 0.002 Rat Oral Acute Toxicity 0.757
FDAMDD 0.529 Skin Sensitization 0.904
Carcinogenicity 0.17 Eye Corrosion 0.005
Eye Irritation 0.001 Respiratory Toxicity 0.842


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.443 IGC50 2.063
LC50FM -3.615 LC50DM -5.206


Tox21 Pathway

Property Value Property Value
NR-AR 0.274 NR-AR-LBD 0.213
NR-AhR 0.64 NR-Aromatase 0.023
NR-ER 0.368 NR-ER-LBD 0.298
NR-PPAR-gamma 0.128 SR-ARE 0.744
SR-ATAD5 0.42 SR-HSE 0.112
SR-MMP 0.013 SR-p53 0.06


Similar covalent inhibitors

CI001874

Similarity Score: 0.56

CI001030

Similarity Score: 0.54

CI001272

Similarity Score: 0.54

CI001094

Similarity Score: 0.51

CI001854

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.