Compound information

Natural Products
ZC810432
Molecular Formula
C14H16N4OS
Molecular Weight
288.104482132 g/mol
Structure
IUPAC Name
N-phenyl-4-thiazol-2-yl-piperazine-1-carboxamide
InChI
InChI=1S/C14H16N4OS/c19-13(16-12-4-2-1-3-5-12)17-7-9-18(10-8-17)14-15-6-11-20-14/h1-6,11H,7-10H2,(H,16,19)
InChI Key
OSNAOEUXHMYALS-UHFFFAOYSA-N
SMILES
O=C(Nc1ccccc1)N1CCN(c2nccs2)CC1
Source
ZINC000010259155

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 20 Ring Count 3
Heteroatom Count 6 Rotatable Bond Count 2
Hydrogen Bond Acceptor Count 4 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 48.47 Å2 LogP 2.248
LogS -3.634 LogD 2.813


Absorption

Property Value Property Value
Pgp inhibitor 0.046 Pgp substrate 0.74
HIA 0.964 F20 % 0.994
F30 % 0.906 Caco-2 -4.725
MDCK -4.93


Distribution

Property Value Property Value
BBB Penetration 0.115 PPB 96.01
VD 0.548 Fu 1.26


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.996 CYP1A2 substrate 0.661
CYP2A6 substrate 0.571 CYP2B6 substrate 0.656
CYP2C19 inhibitor 0.876 CYP2C19 substrate 0.672
CYP2C8 substrate 0.662 CYP2C9 inhibitor 0.894
CYP2C9 substrate 0.632 CYP2D6 inhibitor 0.321
CYP2D6 substrate 0.978 CYP2E1 substrate 0.812
CYP3A4 inhibitor 0.058 CYP3A4 substrate 0.998


Excretion

Property Value Property Value
T1/2 0.787 CL 2.556


Toxicity

Property Value Property Value
hERG Blockers 0.389 Hepatotoxicity 0.473
Mutagenicity 0.032 Rat Oral Acute Toxicity 0.505
FDAMDD 0.231 Skin Sensitization 0.993
Carcinogenicity 0.944 Eye Corrosion 0.003
Eye Irritation 0.041 Respiratory Toxicity 0.949


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.147 IGC50 2.293
LC50FM 1.322 LC50DM -5.233


Tox21 Pathway

Property Value Property Value
NR-AR 0.406 NR-AR-LBD 0.198
NR-AhR 0.753 NR-Aromatase 0.026
NR-ER 0.677 NR-ER-LBD 0.326
NR-PPAR-gamma 0.294 SR-ARE 0.85
SR-ATAD5 0.706 SR-HSE 0.166
SR-MMP 0.093 SR-p53 0.111


Similar covalent inhibitors

CI000166

Similarity Score: 0.59

CI000693

Similarity Score: 0.55

CI000685

Similarity Score: 0.54

CI000687

Similarity Score: 0.54

CI000694

Similarity Score: 0.54

CI000512

Similarity Score: 0.52

CI000681

Similarity Score: 0.51

CI000686

Similarity Score: 0.51

CI000689

Similarity Score: 0.51

CI000695

Similarity Score: 0.51

CI000698

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.