Compound information

Natural Products
ZC2136358
Molecular Formula
C18H18N4OS
Molecular Weight
338.120132196 g/mol
Structure
IUPAC Name
4-(1,3-benzothiazol-2-yl)-N-phenyl-piperazine-1-carboxamide
InChI
InChI=1S/C18H18N4OS/c23-17(19-14-6-2-1-3-7-14)21-10-12-22(13-11-21)18-20-15-8-4-5-9-16(15)24-18/h1-9H,10-13H2,(H,19,23)
InChI Key
ZPSAXOLPNUDKFO-UHFFFAOYSA-N
SMILES
O=C(Nc1ccccc1)N1CCN(c2nc3ccccc3s2)CC1
Source
ZINC000000462877

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 24 Ring Count 4
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 3.784
LogS -5.173 LogD 3.826


Absorption

Property Value Property Value
Pgp inhibitor 0.096 Pgp substrate 0.212
HIA 0.965 F20 % 0.994
F30 % 0.955 Caco-2 -4.579
MDCK -4.932


Distribution

Property Value Property Value
BBB Penetration 0.049 PPB 98.501
VD 1.152 Fu 1.705


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.996 CYP1A2 substrate 0.789
CYP2A6 substrate 0.501 CYP2B6 substrate 0.659
CYP2C19 inhibitor 0.955 CYP2C19 substrate 0.721
CYP2C8 substrate 0.74 CYP2C9 inhibitor 0.859
CYP2C9 substrate 0.611 CYP2D6 inhibitor 0.186
CYP2D6 substrate 0.97 CYP2E1 substrate 0.815
CYP3A4 inhibitor 0.103 CYP3A4 substrate 0.999


Excretion

Property Value Property Value
T1/2 0.688 CL 3.227


Toxicity

Property Value Property Value
hERG Blockers 0.818 Hepatotoxicity 0.547
Mutagenicity 0.004 Rat Oral Acute Toxicity 0.242
FDAMDD 0.291 Skin Sensitization 0.958
Carcinogenicity 0.985 Eye Corrosion 0.002
Eye Irritation 0.01 Respiratory Toxicity 0.895


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.278 IGC50 3.515
LC50FM 0.278 LC50DM -6.363


Tox21 Pathway

Property Value Property Value
NR-AR 0.706 NR-AR-LBD 0.313
NR-AhR 0.969 NR-Aromatase 0.032
NR-ER 0.752 NR-ER-LBD 0.385
NR-PPAR-gamma 0.667 SR-ARE 0.899
SR-ATAD5 0.849 SR-HSE 0.174
SR-MMP 0.847 SR-p53 0.82


Similar covalent inhibitors

CI000166

Similarity Score: 0.59

CI000685

Similarity Score: 0.54

CI000687

Similarity Score: 0.54

CI000694

Similarity Score: 0.54

CI000693

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.