Compound information

Natural Products
ZC2703080
Molecular Formula
C16H15ClF3N3O3S
Molecular Weight
421.04747468 g/mol
Structure
IUPAC Name
1-[4-chloro-3-(dimethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
InChI
InChI=1S/C16H15ClF3N3O3S/c1-23(2)27(25,26)14-9-12(6-7-13(14)17)22-15(24)21-11-5-3-4-10(8-11)16(18,19)20/h3-9H,1-2H3,(H2,21,22,24)
InChI Key
FPNLBCLJBBLCJB-UHFFFAOYSA-N
SMILES
CN(C)S(=O)(=O)c1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)ccc1Cl
Source
ZINC000009096979

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 27 Ring Count 2
Heteroatom Count 11 Rotatable Bond Count 4
Hydrogen Bond Acceptor Count 3 Hydrogen Bond Donor Count 2
Topological Polar Surface Area 78.51 Å2 LogP 3.959
LogS -5.702 LogD 3.698


Absorption

Property Value Property Value
Pgp inhibitor 0.65 Pgp substrate 0.87
HIA 0.973 F20 % 0.986
F30 % 0.948 Caco-2 -5.344
MDCK -4.74


Distribution

Property Value Property Value
BBB Penetration 0.015 PPB 99.77
VD 1.48 Fu 1.981


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.997 CYP1A2 substrate 0.726
CYP2A6 substrate 0.742 CYP2B6 substrate 0.565
CYP2C19 inhibitor 0.993 CYP2C19 substrate 0.906
CYP2C8 substrate 0.791 CYP2C9 inhibitor 0.963
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.98
CYP2D6 substrate 0.95 CYP2E1 substrate 0.945
CYP3A4 inhibitor 0.958 CYP3A4 substrate 1.0


Excretion

Property Value Property Value
T1/2 0.16 CL 12.316


Toxicity

Property Value Property Value
hERG Blockers 0.004 Hepatotoxicity 0.999
Mutagenicity 0.004 Rat Oral Acute Toxicity 0.312
FDAMDD 0.702 Skin Sensitization 0.497
Carcinogenicity 0.004 Eye Corrosion 0.002
Eye Irritation 0.0 Respiratory Toxicity 0.861


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.966 IGC50 3.615
LC50FM 5.01 LC50DM 6.399


Tox21 Pathway

Property Value Property Value
NR-AR 0.182 NR-AR-LBD 0.241
NR-AhR 0.757 NR-Aromatase 0.956
NR-ER 0.369 NR-ER-LBD 0.401
NR-PPAR-gamma 0.757 SR-ARE 0.796
SR-ATAD5 0.377 SR-HSE 0.074
SR-MMP 0.969 SR-p53 0.809


Similar covalent inhibitors

CI006067

Similarity Score: 0.59

CI005220

Similarity Score: 0.57

CI005194

Similarity Score: 0.56

CI006065

Similarity Score: 0.56

CI006066

Similarity Score: 0.53



Similar covalent drugs

No similar covalent drugs found for this compound.