Compound information

Natural Products
ZC2704979
Molecular Formula
C16H17Cl2N3O3S
Molecular Weight
401.036767764 g/mol
Structure
IUPAC Name
1-(3,4-dichlorophenyl)-3-[3-(dimethylsulfamoyl)-4-methyl-phenyl]urea
InChI
InChI=1S/C16H17Cl2N3O3S/c1-10-4-5-12(9-15(10)25(23,24)21(2)3)20-16(22)19-11-6-7-13(17)14(18)8-11/h4-9H,1-3H3,(H2,19,20,22)
InChI Key
XWHZCQPOPHBLBP-UHFFFAOYSA-N
SMILES
Cc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1S(=O)(=O)N(C)C
Source
ZINC000006449921

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 25 Ring Count 2
Heteroatom Count 9 Rotatable Bond Count 4
Hydrogen Bond Acceptor Count 3 Hydrogen Bond Donor Count 2
Topological Polar Surface Area 78.51 Å2 LogP 4.275
LogS -5.731 LogD 3.409


Absorption

Property Value Property Value
Pgp inhibitor 0.646 Pgp substrate 0.869
HIA 0.969 F20 % 0.987
F30 % 0.93 Caco-2 -4.975
MDCK -4.612


Distribution

Property Value Property Value
BBB Penetration 0.023 PPB 101.265
VD 0.746 Fu 1.838


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.993 CYP1A2 substrate 0.773
CYP2A6 substrate 0.762 CYP2B6 substrate 0.677
CYP2C19 inhibitor 0.974 CYP2C19 substrate 0.946
CYP2C8 substrate 0.946 CYP2C9 inhibitor 0.884
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.868
CYP2D6 substrate 0.991 CYP2E1 substrate 0.94
CYP3A4 inhibitor 0.9 CYP3A4 substrate 1.0


Excretion

Property Value Property Value
T1/2 0.252 CL 9.021


Toxicity

Property Value Property Value
hERG Blockers 0.008 Hepatotoxicity 0.999
Mutagenicity 0.001 Rat Oral Acute Toxicity 0.12
FDAMDD 0.507 Skin Sensitization 0.972
Carcinogenicity 0.034 Eye Corrosion 0.003
Eye Irritation 0.0 Respiratory Toxicity 0.801


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.955 IGC50 3.697
LC50FM 5.146 LC50DM 5.183


Tox21 Pathway

Property Value Property Value
NR-AR 0.182 NR-AR-LBD 0.276
NR-AhR 0.872 NR-Aromatase 0.926
NR-ER 0.439 NR-ER-LBD 0.487
NR-PPAR-gamma 0.687 SR-ARE 0.839
SR-ATAD5 0.446 SR-HSE 0.098
SR-MMP 0.976 SR-p53 0.795


Similar covalent inhibitors

CI005220

Similarity Score: 0.57

CI005194

Similarity Score: 0.56

CI006065

Similarity Score: 0.56

CI006067

Similarity Score: 0.56

CI006066

Similarity Score: 0.53



Similar covalent drugs

No similar covalent drugs found for this compound.