Compound information

Natural Products
ZC1707949
Molecular Formula
C19H24N4O
Molecular Weight
324.195011388 g/mol
Structure
IUPAC Name
N-(3,5-dimethylphenyl)-4-(3-pyridylmethyl)piperazine-1-carboxamide
InChI
InChI=1S/C19H24N4O/c1-15-10-16(2)12-18(11-15)21-19(24)23-8-6-22(7-9-23)14-17-4-3-5-20-13-17/h3-5,10-13H,6-9,14H2,1-2H3,(H,21,24)
InChI Key
YNISEJBTKYHZDO-UHFFFAOYSA-N
SMILES
Cc1cc(C)cc(NC(=O)N2CCN(Cc3cccnc3)CC2)c1
Source
ZINC000013325073

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 24 Ring Count 3
Heteroatom Count 5 Rotatable Bond Count 3
Hydrogen Bond Acceptor Count 3 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 48.47 Å2 LogP 2.58
LogS -2.446 LogD 3.245


Absorption

Property Value Property Value
Pgp inhibitor 0.994 Pgp substrate 0.765
HIA 0.966 F20 % 0.939
F30 % 0.908 Caco-2 -4.89
MDCK -5.598


Distribution

Property Value Property Value
BBB Penetration 0.932 PPB 98.999
VD 1.344 Fu 0.642


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.003 CYP1A2 substrate 0.648
CYP2A6 substrate 0.763 CYP2B6 substrate 0.514
CYP2C19 inhibitor 0.852 CYP2C19 substrate 0.942
CYP2C8 substrate 0.864 CYP2C9 inhibitor 0.641
CYP2C9 substrate 0.068 CYP2D6 inhibitor 0.779
CYP2D6 substrate 0.692 CYP2E1 substrate 0.2
CYP3A4 inhibitor 0.952 CYP3A4 substrate 0.97


Excretion

Property Value Property Value
T1/2 0.802 CL 11.216


Toxicity

Property Value Property Value
hERG Blockers 0.803 Hepatotoxicity 0.859
Mutagenicity 0.002 Rat Oral Acute Toxicity 0.836
FDAMDD 0.675 Skin Sensitization 0.994
Carcinogenicity 0.143 Eye Corrosion 0.003
Eye Irritation 0.002 Respiratory Toxicity 0.954


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.801 IGC50 3.134
LC50FM 3.748 LC50DM -0.986


Tox21 Pathway

Property Value Property Value
NR-AR 0.404 NR-AR-LBD 0.189
NR-AhR 0.71 NR-Aromatase 0.025
NR-ER 0.315 NR-ER-LBD 0.284
NR-PPAR-gamma 0.152 SR-ARE 0.841
SR-ATAD5 0.318 SR-HSE 0.128
SR-MMP 0.016 SR-p53 0.043


Similar covalent inhibitors

CI001030

Similarity Score: 0.56

CI001272

Similarity Score: 0.56

CI001874

Similarity Score: 0.56

CI001094

Similarity Score: 0.53

CI001854

Similarity Score: 0.53



Similar covalent drugs

No similar covalent drugs found for this compound.