Compound information

Natural Products
ZC2314706
Molecular Formula
C20H22N6OS
Molecular Weight
394.157580324 g/mol
Structure
IUPAC Name
4-(2,6-dimethyl-4-pyridyl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
InChI
InChI=1S/C20H22N6OS/c1-14-12-17(13-15(2)21-14)25-8-10-26(11-9-25)20(27)23-19-22-18(24-28-19)16-6-4-3-5-7-16/h3-7,12-13H,8-11H2,1-2H3,(H,22,23,24,27)
InChI Key
MOKOUQPELPOAPO-UHFFFAOYSA-N
SMILES
Cc1cc(N2CCN(C(=O)Nc3nc(-c4ccccc4)ns3)CC2)cc(C)n1
Source
ZINC000055107493

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 28 Ring Count 4
Heteroatom Count 8 Rotatable Bond Count 3
Hydrogen Bond Acceptor Count 6 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 74.25 Å2 LogP 3.566
LogS -4.861 LogD 4.047


Absorption

Property Value Property Value
Pgp inhibitor 0.989 Pgp substrate 0.967
HIA 0.976 F20 % 0.981
F30 % 0.973 Caco-2 -4.628
MDCK -5.326


Distribution

Property Value Property Value
BBB Penetration 0.359 PPB 97.553
VD 1.115 Fu 1.734


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.912 CYP1A2 substrate 0.813
CYP2A6 substrate 0.357 CYP2B6 substrate 0.639
CYP2C19 inhibitor 0.963 CYP2C19 substrate 0.894
CYP2C8 substrate 0.741 CYP2C9 inhibitor 0.881
CYP2C9 substrate 0.728 CYP2D6 inhibitor 0.022
CYP2D6 substrate 0.636 CYP2E1 substrate 0.303
CYP3A4 inhibitor 0.87 CYP3A4 substrate 0.999


Excretion

Property Value Property Value
T1/2 0.433 CL 3.111


Toxicity

Property Value Property Value
hERG Blockers 0.336 Hepatotoxicity 0.817
Mutagenicity 0.038 Rat Oral Acute Toxicity 0.146
FDAMDD 0.587 Skin Sensitization 0.437
Carcinogenicity 0.872 Eye Corrosion 0.004
Eye Irritation 0.001 Respiratory Toxicity 0.989


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.645 IGC50 3.126
LC50FM 1.037 LC50DM -6.117


Tox21 Pathway

Property Value Property Value
NR-AR 0.682 NR-AR-LBD 0.319
NR-AhR 0.965 NR-Aromatase 0.027
NR-ER 0.721 NR-ER-LBD 0.297
NR-PPAR-gamma 0.669 SR-ARE 0.882
SR-ATAD5 0.867 SR-HSE 0.097
SR-MMP 0.404 SR-p53 0.242


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Similar covalent drugs

No similar covalent drugs found for this compound.