Compound information

Natural Products
ZC2194825
Molecular Formula
C17H17N3O3S
Molecular Weight
343.099062404 g/mol
Structure
IUPAC Name
1-(1,3-benzothiazol-2-yl)-3-[(3,4-dimethoxyphenyl)methyl]urea
InChI
InChI=1S/C17H17N3O3S/c1-22-13-8-7-11(9-14(13)23-2)10-18-16(21)20-17-19-12-5-3-4-6-15(12)24-17/h3-9H,10H2,1-2H3,(H2,18,19,20,21)
InChI Key
BLLRIMWOQUZPTB-UHFFFAOYSA-N
SMILES
COc1ccc(CNC(=O)Nc2nc3ccccc3s2)cc1OC
Source
ZINC000010037365

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 24 Ring Count 3
Heteroatom Count 7 Rotatable Bond Count 5
Hydrogen Bond Acceptor Count 5 Hydrogen Bond Donor Count 2
Topological Polar Surface Area 72.48 Å2 LogP 3.095
LogS -4.481 LogD 3.599


Absorption

Property Value Property Value
Pgp inhibitor 0.186 Pgp substrate 0.198
HIA 0.966 F20 % 0.989
F30 % 0.142 Caco-2 -4.598
MDCK -5.003


Distribution

Property Value Property Value
BBB Penetration 0.279 PPB 101.18
VD 0.614 Fu 1.68


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.989 CYP1A2 substrate 0.857
CYP2A6 substrate 0.606 CYP2B6 substrate 0.708
CYP2C19 inhibitor 0.85 CYP2C19 substrate 0.934
CYP2C8 substrate 0.836 CYP2C9 inhibitor 0.888
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.059
CYP2D6 substrate 0.945 CYP2E1 substrate 0.968
CYP3A4 inhibitor 0.877 CYP3A4 substrate 0.999


Excretion

Property Value Property Value
T1/2 0.542 CL 8.866


Toxicity

Property Value Property Value
hERG Blockers 0.076 Hepatotoxicity 0.682
Mutagenicity 0.398 Rat Oral Acute Toxicity 0.015
FDAMDD 0.153 Skin Sensitization 0.649
Carcinogenicity 0.491 Eye Corrosion 0.003
Eye Irritation 0.0 Respiratory Toxicity 0.507


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.878 IGC50 3.376
LC50FM 4.183 LC50DM 5.085


Tox21 Pathway

Property Value Property Value
NR-AR 0.539 NR-AR-LBD 0.305
NR-AhR 0.989 NR-Aromatase 0.029
NR-ER 0.657 NR-ER-LBD 0.296
NR-PPAR-gamma 0.442 SR-ARE 0.775
SR-ATAD5 0.78 SR-HSE 0.071
SR-MMP 0.91 SR-p53 0.681


Similar covalent inhibitors

CI005366

Similarity Score: 0.57

CI005367

Similarity Score: 0.55

CI005365

Similarity Score: 0.54

CI005363

Similarity Score: 0.53

CI005364

Similarity Score: 0.53

CI005362

Similarity Score: 0.52



Similar covalent drugs

No similar covalent drugs found for this compound.