Compound information

Natural Products
ZC1813052
Molecular Formula
C15H15ClN4O5S
Molecular Weight
398.04516826 g/mol
Structure
IUPAC Name
1-[4-chloro-3-(dimethylsulfamoyl)phenyl]-3-(4-nitrophenyl)urea
InChI
InChI=1S/C15H15ClN4O5S/c1-19(2)26(24,25)14-9-11(5-8-13(14)16)18-15(21)17-10-3-6-12(7-4-10)20(22)23/h3-9H,1-2H3,(H2,17,18,21)
InChI Key
DKCCSMIPTCLVGK-UHFFFAOYSA-N
SMILES
CN(C)S(=O)(=O)c1cc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)ccc1Cl
Source
ZINC000004927472

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 26 Ring Count 2
Heteroatom Count 11 Rotatable Bond Count 5
Hydrogen Bond Acceptor Count 5 Hydrogen Bond Donor Count 2
Topological Polar Surface Area 121.65 Å2 LogP 3.1
LogS -5.526 LogD 2.767


Absorption

Property Value Property Value
Pgp inhibitor 0.245 Pgp substrate 0.621
HIA 0.966 F20 % 0.991
F30 % 0.678 Caco-2 -4.972
MDCK -4.701


Distribution

Property Value Property Value
BBB Penetration 0.015 PPB 100.02
VD 0.618 Fu 1.941


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.899 CYP1A2 substrate 0.74
CYP2A6 substrate 0.796 CYP2B6 substrate 0.531
CYP2C19 inhibitor 0.955 CYP2C19 substrate 0.949
CYP2C8 substrate 0.948 CYP2C9 inhibitor 0.849
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.802
CYP2D6 substrate 0.985 CYP2E1 substrate 0.772
CYP3A4 inhibitor 0.534 CYP3A4 substrate 1.0


Excretion

Property Value Property Value
T1/2 0.135 CL 7.119


Toxicity

Property Value Property Value
hERG Blockers 0.232 Hepatotoxicity 0.99
Mutagenicity 0.034 Rat Oral Acute Toxicity 0.288
FDAMDD 0.489 Skin Sensitization 0.976
Carcinogenicity 0.69 Eye Corrosion 0.001
Eye Irritation 0.006 Respiratory Toxicity 0.971


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.609 IGC50 3.396
LC50FM 4.959 LC50DM 3.998


Tox21 Pathway

Property Value Property Value
NR-AR 0.21 NR-AR-LBD 0.322
NR-AhR 0.879 NR-Aromatase 0.791
NR-ER 0.496 NR-ER-LBD 0.55
NR-PPAR-gamma 0.636 SR-ARE 0.876
SR-ATAD5 0.451 SR-HSE 0.084
SR-MMP 0.976 SR-p53 0.81


Similar covalent inhibitors

CI005220

Similarity Score: 0.59

CI005194

Similarity Score: 0.58

CI006065

Similarity Score: 0.58

CI006067

Similarity Score: 0.58

CI006066

Similarity Score: 0.55

CI005192

Similarity Score: 0.52



Similar covalent drugs

No similar covalent drugs found for this compound.