Compound information

Natural Products
ZC3005766
Molecular Formula
C18H16N4O2S2
Molecular Weight
384.071467752 g/mol
Structure
IUPAC Name
1-[(4-methoxyphenyl)methyl]-3-(7-methylthiazolo[5,4-e][1,3]benzothiazol-2-yl)urea
InChI
InChI=1S/C18H16N4O2S2/c1-10-20-15-14(25-10)8-7-13-16(15)26-18(21-13)22-17(23)19-9-11-3-5-12(24-2)6-4-11/h3-8H,9H2,1-2H3,(H2,19,21,22,23)
InChI Key
UMBYBDYUQGIGDK-UHFFFAOYSA-N
SMILES
COc1ccc(CNC(=O)Nc2nc3ccc4sc(C)nc4c3s2)cc1
Source
ZINC000062017455

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 26 Ring Count 4
Heteroatom Count 8 Rotatable Bond Count 4
Hydrogen Bond Acceptor Count 6 Hydrogen Bond Donor Count 2
Topological Polar Surface Area 76.14 Å2 LogP 3.923
LogS -5.278 LogD 4.275


Absorption

Property Value Property Value
Pgp inhibitor 0.997 Pgp substrate 0.31
HIA 0.96 F20 % 0.946
F30 % 0.114 Caco-2 -4.712
MDCK -4.752


Distribution

Property Value Property Value
BBB Penetration 0.045 PPB 101.397
VD 0.736 Fu 2.275


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.939 CYP1A2 substrate 0.887
CYP2A6 substrate 0.465 CYP2B6 substrate 0.459
CYP2C19 inhibitor 0.692 CYP2C19 substrate 0.841
CYP2C8 substrate 0.693 CYP2C9 inhibitor 0.91
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.072
CYP2D6 substrate 0.801 CYP2E1 substrate 0.472
CYP3A4 inhibitor 0.927 CYP3A4 substrate 0.998


Excretion

Property Value Property Value
T1/2 0.28 CL 6.017


Toxicity

Property Value Property Value
hERG Blockers 0.106 Hepatotoxicity 0.993
Mutagenicity 0.41 Rat Oral Acute Toxicity 0.02
FDAMDD 0.89 Skin Sensitization 0.021
Carcinogenicity 0.949 Eye Corrosion 0.001
Eye Irritation 0.0 Respiratory Toxicity 0.052


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 1.386 IGC50 4.461
LC50FM 2.215 LC50DM 2.181


Tox21 Pathway

Property Value Property Value
NR-AR 0.62 NR-AR-LBD 0.854
NR-AhR 0.994 NR-Aromatase 0.044
NR-ER 0.691 NR-ER-LBD 0.445
NR-PPAR-gamma 0.849 SR-ARE 0.89
SR-ATAD5 0.902 SR-HSE 0.067
SR-MMP 0.956 SR-p53 0.922


Similar covalent inhibitors

CI005366

Similarity Score: 0.62

CI005367

Similarity Score: 0.60

CI005362

Similarity Score: 0.59

CI005365

Similarity Score: 0.59

CI005363

Similarity Score: 0.58

CI005364

Similarity Score: 0.58



Similar covalent drugs

No similar covalent drugs found for this compound.