Compound information

Natural Products
ZC943275
Molecular Formula
C18H22N4O2
Molecular Weight
326.174275944 g/mol
Structure
IUPAC Name
N-(3-methoxyphenyl)-4-(3-pyridylmethyl)piperazine-1-carboxamide
InChI
InChI=1S/C18H22N4O2/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
SVIVHIMTBTYVFG-UHFFFAOYSA-N
SMILES
COc1cccc(NC(=O)N2CCN(Cc3cccnc3)CC2)c1
Source
ZINC000020274453

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 57.7 Å2 LogP 1.575
LogS -2.24 LogD 2.348


Absorption

Property Value Property Value
Pgp inhibitor 0.231 Pgp substrate 0.831
HIA 0.961 F20 % 0.986
F30 % 0.894 Caco-2 -4.855
MDCK -4.911


Distribution

Property Value Property Value
BBB Penetration 0.822 PPB 82.363
VD 1.2 Fu 0.493


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.105 CYP1A2 substrate 0.773
CYP2A6 substrate 0.643 CYP2B6 substrate 0.724
CYP2C19 inhibitor 0.917 CYP2C19 substrate 0.917
CYP2C8 substrate 0.821 CYP2C9 inhibitor 0.622
CYP2C9 substrate 0.079 CYP2D6 inhibitor 0.943
CYP2D6 substrate 0.997 CYP2E1 substrate 0.808
CYP3A4 inhibitor 0.91 CYP3A4 substrate 0.947


Excretion

Property Value Property Value
T1/2 0.861 CL 11.718


Toxicity

Property Value Property Value
hERG Blockers 0.567 Hepatotoxicity 0.431
Mutagenicity 0.001 Rat Oral Acute Toxicity 0.735
FDAMDD 0.641 Skin Sensitization 0.992
Carcinogenicity 0.069 Eye Corrosion 0.003
Eye Irritation 0.001 Respiratory Toxicity 0.968


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.553 IGC50 2.737
LC50FM 1.119 LC50DM -3.177


Tox21 Pathway

Property Value Property Value
NR-AR 0.308 NR-AR-LBD 0.196
NR-AhR 0.71 NR-Aromatase 0.021
NR-ER 0.353 NR-ER-LBD 0.316
NR-PPAR-gamma 0.139 SR-ARE 0.784
SR-ATAD5 0.391 SR-HSE 0.122
SR-MMP 0.012 SR-p53 0.052


Similar covalent inhibitors

CI001874

Similarity Score: 0.66

CI001030

Similarity Score: 0.63

CI001272

Similarity Score: 0.63

CI001094

Similarity Score: 0.61

CI001854

Similarity Score: 0.56

CI003400

Similarity Score: 0.54

CI001231

Similarity Score: 0.53

CI000620

Similarity Score: 0.52

CI003407

Similarity Score: 0.52

CI001851

Similarity Score: 0.51

CI001853

Similarity Score: 0.51

CI003396

Similarity Score: 0.51

CI003397

Similarity Score: 0.51

CI003406

Similarity Score: 0.51

CI003408

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.