Compound information

Natural Products
ZC1644904
Molecular Formula
C18H22ClN3O4S
Molecular Weight
411.101954864 g/mol
Structure
IUPAC Name
1-[4-chloro-3-(dimethylsulfamoyl)phenyl]-3-[2-(4-methoxyphenyl)ethyl]urea
InChI
InChI=1S/C18H22ClN3O4S/c1-22(2)27(24,25)17-12-14(6-9-16(17)19)21-18(23)20-11-10-13-4-7-15(26-3)8-5-13/h4-9,12H,10-11H2,1-3H3,(H2,20,21,23)
InChI Key
ZSVOSOGOSXPVRM-UHFFFAOYSA-N
SMILES
COc1ccc(CCNC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)cc1
Source
ZINC000040097294

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 27 Ring Count 2
Heteroatom Count 9 Rotatable Bond Count 7
Hydrogen Bond Acceptor Count 4 Hydrogen Bond Donor Count 2
Topological Polar Surface Area 87.74 Å2 LogP 3.108
LogS -4.701 LogD 3.321


Absorption

Property Value Property Value
Pgp inhibitor 0.984 Pgp substrate 0.94
HIA 0.962 F20 % 0.992
F30 % 0.739 Caco-2 -4.777
MDCK -4.715


Distribution

Property Value Property Value
BBB Penetration 0.017 PPB 99.445
VD 0.843 Fu 1.625


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.897 CYP1A2 substrate 0.806
CYP2A6 substrate 0.663 CYP2B6 substrate 0.688
CYP2C19 inhibitor 0.977 CYP2C19 substrate 0.946
CYP2C8 substrate 0.948 CYP2C9 inhibitor 0.903
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.903
CYP2D6 substrate 0.996 CYP2E1 substrate 0.868
CYP3A4 inhibitor 0.965 CYP3A4 substrate 1.0


Excretion

Property Value Property Value
T1/2 0.275 CL 9.792


Toxicity

Property Value Property Value
hERG Blockers 0.313 Hepatotoxicity 0.969
Mutagenicity 0.0 Rat Oral Acute Toxicity 0.075
FDAMDD 0.546 Skin Sensitization 0.949
Carcinogenicity 0.087 Eye Corrosion 0.001
Eye Irritation 0.0 Respiratory Toxicity 0.621


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.555 IGC50 3.373
LC50FM 3.991 LC50DM 4.756


Tox21 Pathway

Property Value Property Value
NR-AR 0.213 NR-AR-LBD 0.233
NR-AhR 0.595 NR-Aromatase 0.886
NR-ER 0.426 NR-ER-LBD 0.315
NR-PPAR-gamma 0.416 SR-ARE 0.731
SR-ATAD5 0.402 SR-HSE 0.05
SR-MMP 0.351 SR-p53 0.168


Similar covalent inhibitors

CI005220

Similarity Score: 0.57

CI006067

Similarity Score: 0.54

CI005194

Similarity Score: 0.51

CI006065

Similarity Score: 0.51

CI006066

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.