Compound information

Natural Products
ZC899433
Molecular Formula
C12H18ClN3O3S
Molecular Weight
319.075740116 g/mol
Structure
IUPAC Name
1-[4-chloro-3-(dimethylsulfamoyl)phenyl]-3-propyl-urea
InChI
InChI=1S/C12H18ClN3O3S/c1-4-7-14-12(17)15-9-5-6-10(13)11(8-9)20(18,19)16(2)3/h5-6,8H,4,7H2,1-3H3,(H2,14,15,17)
InChI Key
KBZARSJNTGKNOJ-UHFFFAOYSA-N
SMILES
CCCNC(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1
Source
ZINC000008037544

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 20 Ring Count 1
Heteroatom Count 8 Rotatable Bond Count 5
Hydrogen Bond Acceptor Count 3 Hydrogen Bond Donor Count 2
Topological Polar Surface Area 78.51 Å2 LogP 2.075
LogS -3.488 LogD 2.652


Absorption

Property Value Property Value
Pgp inhibitor 0.09 Pgp substrate 0.981
HIA 0.943 F20 % 0.989
F30 % 0.584 Caco-2 -5.151
MDCK -5.514


Distribution

Property Value Property Value
BBB Penetration 0.208 PPB 97.593
VD 1.183 Fu 1.106


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.221 CYP1A2 substrate 0.765
CYP2A6 substrate 0.822 CYP2B6 substrate 0.695
CYP2C19 inhibitor 0.821 CYP2C19 substrate 0.866
CYP2C8 substrate 0.871 CYP2C9 inhibitor 0.628
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.037
CYP2D6 substrate 0.993 CYP2E1 substrate 0.878
CYP3A4 inhibitor 0.293 CYP3A4 substrate 1.0


Excretion

Property Value Property Value
T1/2 0.379 CL 8.962


Toxicity

Property Value Property Value
hERG Blockers 0.012 Hepatotoxicity 0.921
Mutagenicity 0.0 Rat Oral Acute Toxicity 0.085
FDAMDD 0.337 Skin Sensitization 0.593
Carcinogenicity 0.032 Eye Corrosion 0.001
Eye Irritation 0.0 Respiratory Toxicity 0.518


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.429 IGC50 2.554
LC50FM 3.679 LC50DM 4.016


Tox21 Pathway

Property Value Property Value
NR-AR 0.156 NR-AR-LBD 0.244
NR-AhR 0.356 NR-Aromatase 0.742
NR-ER 0.282 NR-ER-LBD 0.286
NR-PPAR-gamma 0.391 SR-ARE 0.583
SR-ATAD5 0.354 SR-HSE 0.054
SR-MMP 0.292 SR-p53 0.049


Similar covalent inhibitors

CI005220

Similarity Score: 0.69

CI006067

Similarity Score: 0.64

CI005194

Similarity Score: 0.60

CI006065

Similarity Score: 0.60

CI006066

Similarity Score: 0.60

CI006064

Similarity Score: 0.53

CI006068

Similarity Score: 0.53

CI006073

Similarity Score: 0.52

CI005192

Similarity Score: 0.51

CI006074

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.