Compound information

Natural Products
ZC2254331
Molecular Formula
C17H16FN3O3S
Molecular Weight
361.089640592 g/mol
Structure
IUPAC Name
1-[(3,4-dimethoxyphenyl)methyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea
InChI
InChI=1S/C17H16FN3O3S/c1-23-13-6-3-10(7-14(13)24-2)9-19-16(22)21-17-20-12-5-4-11(18)8-15(12)25-17/h3-8H,9H2,1-2H3,(H2,19,20,21,22)
InChI Key
UWELDSMOSDEOIG-UHFFFAOYSA-N
SMILES
COc1ccc(CNC(=O)Nc2nc3ccc(F)cc3s2)cc1OC
Source
ZINC000008328355

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 25 Ring Count 3
Heteroatom Count 8 Rotatable Bond Count 5
Hydrogen Bond Acceptor Count 5 Hydrogen Bond Donor Count 2
Topological Polar Surface Area 72.48 Å2 LogP 3.265
LogS -4.608 LogD 3.692


Absorption

Property Value Property Value
Pgp inhibitor 0.992 Pgp substrate 0.507
HIA 0.962 F20 % 0.993
F30 % 0.684 Caco-2 -4.63
MDCK -4.976


Distribution

Property Value Property Value
BBB Penetration 0.232 PPB 101.013
VD 0.601 Fu 1.772


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.966 CYP1A2 substrate 0.864
CYP2A6 substrate 0.683 CYP2B6 substrate 0.689
CYP2C19 inhibitor 0.85 CYP2C19 substrate 0.944
CYP2C8 substrate 0.894 CYP2C9 inhibitor 0.919
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.113
CYP2D6 substrate 0.892 CYP2E1 substrate 0.965
CYP3A4 inhibitor 0.842 CYP3A4 substrate 1.0


Excretion

Property Value Property Value
T1/2 0.404 CL 8.848


Toxicity

Property Value Property Value
hERG Blockers 0.04 Hepatotoxicity 0.798
Mutagenicity 0.748 Rat Oral Acute Toxicity 0.021
FDAMDD 0.222 Skin Sensitization 0.12
Carcinogenicity 0.743 Eye Corrosion 0.002
Eye Irritation 0.0 Respiratory Toxicity 0.281


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.917 IGC50 3.517
LC50FM 4.145 LC50DM 6.136


Tox21 Pathway

Property Value Property Value
NR-AR 0.597 NR-AR-LBD 0.363
NR-AhR 0.988 NR-Aromatase 0.035
NR-ER 0.636 NR-ER-LBD 0.301
NR-PPAR-gamma 0.583 SR-ARE 0.807
SR-ATAD5 0.784 SR-HSE 0.062
SR-MMP 0.921 SR-p53 0.716


Similar covalent inhibitors

CI005366

Similarity Score: 0.59

CI005367

Similarity Score: 0.57

CI005365

Similarity Score: 0.56

CI005362

Similarity Score: 0.55

CI005363

Similarity Score: 0.55

CI005364

Similarity Score: 0.55



Similar covalent drugs

No similar covalent drugs found for this compound.