Compound information

Natural Products
ZC1872700
Molecular Formula
C15H16F3N5OS
Molecular Weight
371.102765792 g/mol
Structure
IUPAC Name
4-(3-methyl-1,2,4-thiadiazol-5-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
InChI
InChI=1S/C15H16F3N5OS/c1-10-19-14(25-21-10)23-8-6-22(7-9-23)13(24)20-12-4-2-11(3-5-12)15(16,17)18/h2-5H,6-9H2,1H3,(H,20,24)
InChI Key
SWOXZBUNIYEWGC-UHFFFAOYSA-N
SMILES
Cc1nsc(N2CCN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)n1
Source
ZINC000072311227

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 25 Ring Count 3
Heteroatom Count 10 Rotatable Bond Count 2
Hydrogen Bond Acceptor Count 5 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 61.36 Å2 LogP 3.48
LogS -4.484 LogD 3.458


Absorption

Property Value Property Value
Pgp inhibitor 0.284 Pgp substrate 0.97
HIA 0.968 F20 % 0.992
F30 % 0.983 Caco-2 -4.613
MDCK -4.521


Distribution

Property Value Property Value
BBB Penetration 0.125 PPB 92.916
VD 1.243 Fu 1.462


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.636 CYP1A2 substrate 0.637
CYP2A6 substrate 0.534 CYP2B6 substrate 0.639
CYP2C19 inhibitor 0.892 CYP2C19 substrate 0.823
CYP2C8 substrate 0.683 CYP2C9 inhibitor 0.711
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.014
CYP2D6 substrate 0.907 CYP2E1 substrate 0.385
CYP3A4 inhibitor 0.006 CYP3A4 substrate 1.0


Excretion

Property Value Property Value
T1/2 0.111 CL 4.772


Toxicity

Property Value Property Value
hERG Blockers 0.623 Hepatotoxicity 0.815
Mutagenicity 0.007 Rat Oral Acute Toxicity 0.416
FDAMDD 0.715 Skin Sensitization 0.792
Carcinogenicity 0.84 Eye Corrosion 0.001
Eye Irritation 0.0 Respiratory Toxicity 0.974


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.934 IGC50 3.291
LC50FM -8.184 LC50DM -4.878


Tox21 Pathway

Property Value Property Value
NR-AR 0.339 NR-AR-LBD 0.273
NR-AhR 0.606 NR-Aromatase 0.034
NR-ER 0.495 NR-ER-LBD 0.302
NR-PPAR-gamma 0.593 SR-ARE 0.848
SR-ATAD5 0.571 SR-HSE 0.061
SR-MMP 0.02 SR-p53 0.296


Similar covalent inhibitors

CI000681

Similarity Score: 0.57

CI000164

Similarity Score: 0.54

CI000165

Similarity Score: 0.54

CI000166

Similarity Score: 0.54

CI000685

Similarity Score: 0.54

CI000698

Similarity Score: 0.54

CI000693

Similarity Score: 0.53

CI000689

Similarity Score: 0.52

CI000694

Similarity Score: 0.52

CI000695

Similarity Score: 0.52

CI000699

Similarity Score: 0.52



Similar covalent drugs

No similar covalent drugs found for this compound.