Compound information

Natural Products
ZC2181400
Molecular Formula
C16H13F2N3O2S
Molecular Weight
349.069654096 g/mol
Structure
IUPAC Name
1-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-[(4-methoxyphenyl)methyl]urea
InChI
InChI=1S/C16H13F2N3O2S/c1-23-11-4-2-9(3-5-11)8-19-15(22)21-16-20-14-12(18)6-10(17)7-13(14)24-16/h2-7H,8H2,1H3,(H2,19,20,21,22)
InChI Key
NVJWSHNXWUJJJF-UHFFFAOYSA-N
SMILES
COc1ccc(CNC(=O)Nc2nc3c(F)cc(F)cc3s2)cc1
Source
ZINC000038488582

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 24 Ring Count 3
Heteroatom Count 8 Rotatable Bond Count 4
Hydrogen Bond Acceptor Count 4 Hydrogen Bond Donor Count 2
Topological Polar Surface Area 63.25 Å2 LogP 3.736
LogS -4.875 LogD 4.31


Absorption

Property Value Property Value
Pgp inhibitor 0.996 Pgp substrate 0.789
HIA 0.961 F20 % 0.993
F30 % 0.795 Caco-2 -4.695
MDCK -4.705


Distribution

Property Value Property Value
BBB Penetration 0.14 PPB 100.068
VD 0.956 Fu 1.965


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.991 CYP1A2 substrate 0.886
CYP2A6 substrate 0.805 CYP2B6 substrate 0.743
CYP2C19 inhibitor 0.901 CYP2C19 substrate 0.95
CYP2C8 substrate 0.889 CYP2C9 inhibitor 0.918
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.257
CYP2D6 substrate 0.788 CYP2E1 substrate 0.773
CYP3A4 inhibitor 0.741 CYP3A4 substrate 0.997


Excretion

Property Value Property Value
T1/2 0.21 CL 8.567


Toxicity

Property Value Property Value
hERG Blockers 0.016 Hepatotoxicity 0.972
Mutagenicity 0.074 Rat Oral Acute Toxicity 0.023
FDAMDD 0.45 Skin Sensitization 0.522
Carcinogenicity 0.43 Eye Corrosion 0.002
Eye Irritation 0.0 Respiratory Toxicity 0.032


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 1.286 IGC50 3.722
LC50FM 4.544 LC50DM 6.219


Tox21 Pathway

Property Value Property Value
NR-AR 0.66 NR-AR-LBD 0.417
NR-AhR 0.985 NR-Aromatase 0.04
NR-ER 0.651 NR-ER-LBD 0.322
NR-PPAR-gamma 0.748 SR-ARE 0.812
SR-ATAD5 0.774 SR-HSE 0.051
SR-MMP 0.909 SR-p53 0.666


Similar covalent inhibitors

CI005366

Similarity Score: 0.61

CI005367

Similarity Score: 0.59

CI005365

Similarity Score: 0.58

CI005363

Similarity Score: 0.57

CI005364

Similarity Score: 0.57

CI005362

Similarity Score: 0.56

CI005355

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.