Compound information

Natural Products
ZC1003991
Molecular Formula
C19H24N4O3
Molecular Weight
356.184840628 g/mol
Structure
IUPAC Name
N-(3,4-dimethoxyphenyl)-4-(3-pyridylmethyl)piperazine-1-carboxamide
InChI
InChI=1S/C19H24N4O3/c1-25-17-6-5-16(12-18(17)26-2)21-19(24)23-10-8-22(9-11-23)14-15-4-3-7-20-13-15/h3-7,12-13H,8-11,14H2,1-2H3,(H,21,24)
InChI Key
YNASCIHSXMYUMW-UHFFFAOYSA-N
SMILES
COc1ccc(NC(=O)N2CCN(Cc3cccnc3)CC2)cc1OC
Source
ZINC000013324343

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 26 Ring Count 3
Heteroatom Count 7 Rotatable Bond Count 5
Hydrogen Bond Acceptor Count 5 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 66.93 Å2 LogP 1.331
LogS -1.657 LogD 1.897


Absorption

Property Value Property Value
Pgp inhibitor 0.171 Pgp substrate 0.917
HIA 0.944 F20 % 0.981
F30 % 0.879 Caco-2 -4.833
MDCK -5.294


Distribution

Property Value Property Value
BBB Penetration 0.876 PPB 75.374
VD 1.195 Fu 0.496


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.039 CYP1A2 substrate 0.762
CYP2A6 substrate 0.696 CYP2B6 substrate 0.715
CYP2C19 inhibitor 0.408 CYP2C19 substrate 0.838
CYP2C8 substrate 0.853 CYP2C9 inhibitor 0.187
CYP2C9 substrate 0.588 CYP2D6 inhibitor 0.283
CYP2D6 substrate 0.993 CYP2E1 substrate 0.866
CYP3A4 inhibitor 0.652 CYP3A4 substrate 0.992


Excretion

Property Value Property Value
T1/2 0.874 CL 9.321


Toxicity

Property Value Property Value
hERG Blockers 0.691 Hepatotoxicity 0.58
Mutagenicity 0.001 Rat Oral Acute Toxicity 0.714
FDAMDD 0.35 Skin Sensitization 0.984
Carcinogenicity 0.257 Eye Corrosion 0.003
Eye Irritation 0.001 Respiratory Toxicity 0.969


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.485 IGC50 2.21
LC50FM -0.101 LC50DM -3.282


Tox21 Pathway

Property Value Property Value
NR-AR 0.336 NR-AR-LBD 0.208
NR-AhR 0.782 NR-Aromatase 0.027
NR-ER 0.361 NR-ER-LBD 0.304
NR-PPAR-gamma 0.119 SR-ARE 0.743
SR-ATAD5 0.426 SR-HSE 0.092
SR-MMP 0.016 SR-p53 0.076


Similar covalent inhibitors

CI001030

Similarity Score: 0.54

CI001272

Similarity Score: 0.54

CI001874

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.