Compound information

Natural Products
ZC1004309
Molecular Formula
C16H20N6O2S
Molecular Weight
360.13684488 g/mol
Structure
IUPAC Name
N4,N4-dimethyl-N1-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1,4-dicarboxamide
InChI
InChI=1S/C16H20N6O2S/c1-20(2)16(24)22-10-8-21(9-11-22)15(23)18-14-17-13(19-25-14)12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3,(H,17,18,19,23)
InChI Key
URPJKQBIASSJLV-UHFFFAOYSA-N
SMILES
CN(C)C(=O)N1CCN(C(=O)Nc2nc(-c3ccccc3)ns2)CC1
Source
ZINC000063844579

Warheads

Urea carbonyl
Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 25 Ring Count 3
Heteroatom Count 9 Rotatable Bond Count 2
Hydrogen Bond Acceptor Count 5 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 81.67 Å2 LogP 2.148
LogS -2.611 LogD 2.28


Absorption

Property Value Property Value
Pgp inhibitor 0.011 Pgp substrate 0.995
HIA 0.332 F20 % 0.054
F30 % 0.053 Caco-2 -4.488
MDCK -5.48


Distribution

Property Value Property Value
BBB Penetration 0.835 PPB 93.225
VD 0.694 Fu 1.217


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.316 CYP1A2 substrate 0.623
CYP2A6 substrate 0.362 CYP2B6 substrate 0.644
CYP2C19 inhibitor 0.449 CYP2C19 substrate 0.7
CYP2C8 substrate 0.622 CYP2C9 inhibitor 0.208
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.026
CYP2D6 substrate 0.975 CYP2E1 substrate 0.716
CYP3A4 inhibitor 0.025 CYP3A4 substrate 1.0


Excretion

Property Value Property Value
T1/2 0.692 CL 5.409


Toxicity

Property Value Property Value
hERG Blockers 0.013 Hepatotoxicity 0.567
Mutagenicity 0.01 Rat Oral Acute Toxicity 0.529
FDAMDD 0.174 Skin Sensitization 0.654
Carcinogenicity 0.814 Eye Corrosion 0.003
Eye Irritation 0.009 Respiratory Toxicity 0.574


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.134 IGC50 1.945
LC50FM 0.236 LC50DM -3.954


Tox21 Pathway

Property Value Property Value
NR-AR 0.543 NR-AR-LBD 0.221
NR-AhR 0.96 NR-Aromatase 0.028
NR-ER 0.595 NR-ER-LBD 0.303
NR-PPAR-gamma 0.403 SR-ARE 0.791
SR-ATAD5 0.765 SR-HSE 0.126
SR-MMP 0.147 SR-p53 0.072


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Similar covalent drugs

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