Compound information

Natural Products
ZC665120
Molecular Formula
C15H23ClN4O4S
Molecular Weight
390.112853896 g/mol
Structure
IUPAC Name
N-[2-[[4-chloro-3-(dimethylsulfamoyl)phenyl]carbamoylamino]ethyl]-2-methyl-propanamide
InChI
InChI=1S/C15H23ClN4O4S/c1-10(2)14(21)17-7-8-18-15(22)19-11-5-6-12(16)13(9-11)25(23,24)20(3)4/h5-6,9-10H,7-8H2,1-4H3,(H,17,21)(H2,18,19,22)
InChI Key
DOQOCBXQULXYDK-UHFFFAOYSA-N
SMILES
CC(C)C(=O)NCCNC(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1
Source
ZINC000058086243

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 25 Ring Count 1
Heteroatom Count 10 Rotatable Bond Count 7
Hydrogen Bond Acceptor Count 4 Hydrogen Bond Donor Count 3
Topological Polar Surface Area 107.61 Å2 LogP 1.295
LogS -3.219 LogD 1.564


Absorption

Property Value Property Value
Pgp inhibitor 0.177 Pgp substrate 0.972
HIA 0.933 F20 % 0.968
F30 % 0.618 Caco-2 -6.206
MDCK -5.732


Distribution

Property Value Property Value
BBB Penetration 0.049 PPB 95.404
VD 1.064 Fu 1.048


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.005 CYP1A2 substrate 0.625
CYP2A6 substrate 0.543 CYP2B6 substrate 0.547
CYP2C19 inhibitor 0.465 CYP2C19 substrate 0.789
CYP2C8 substrate 0.803 CYP2C9 inhibitor 0.414
CYP2C9 substrate 0.803 CYP2D6 inhibitor 0.02
CYP2D6 substrate 0.874 CYP2E1 substrate 0.346
CYP3A4 inhibitor 0.302 CYP3A4 substrate 0.998


Excretion

Property Value Property Value
T1/2 0.52 CL 8.957


Toxicity

Property Value Property Value
hERG Blockers 0.017 Hepatotoxicity 0.545
Mutagenicity 0.0 Rat Oral Acute Toxicity 0.071
FDAMDD 0.222 Skin Sensitization 0.344
Carcinogenicity 0.025 Eye Corrosion 0.001
Eye Irritation 0.0 Respiratory Toxicity 0.04


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors -0.279 IGC50 1.596
LC50FM 2.472 LC50DM 3.284


Tox21 Pathway

Property Value Property Value
NR-AR 0.164 NR-AR-LBD 0.243
NR-AhR 0.067 NR-Aromatase 0.234
NR-ER 0.273 NR-ER-LBD 0.296
NR-PPAR-gamma 0.262 SR-ARE 0.37
SR-ATAD5 0.359 SR-HSE 0.046
SR-MMP 0.018 SR-p53 0.025


Similar covalent inhibitors

CI006065

Similarity Score: 0.65

CI005220

Similarity Score: 0.63

CI006067

Similarity Score: 0.59

CI005194

Similarity Score: 0.56

CI006066

Similarity Score: 0.56



Similar covalent drugs

No similar covalent drugs found for this compound.