Compound information

Natural Products
ZC674035
Molecular Formula
C17H24N2O6S
Molecular Weight
384.135507488 g/mol
Structure
IUPAC Name
tert-butyl 4-(4-methoxycarbonylphenyl)sulfonylpiperazine-1-carboxylate
InChI
InChI=1S/C17H24N2O6S/c1-17(2,3)25-16(21)18-9-11-19(12-10-18)26(22,23)14-7-5-13(6-8-14)15(20)24-4/h5-8H,9-12H2,1-4H3
InChI Key
JEFLDVXIWBKZRU-UHFFFAOYSA-N
SMILES
COC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
Source
ZINC000034492131

Warheads

Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 26 Ring Count 2
Heteroatom Count 9 Rotatable Bond Count 3
Hydrogen Bond Acceptor Count 6 Hydrogen Bond Donor Count 0
Topological Polar Surface Area 93.22 Å2 LogP 2.433
LogS -3.66 LogD 3.195


Absorption

Property Value Property Value
Pgp inhibitor 0.05 Pgp substrate 0.022
HIA 0.968 F20 % 0.573
F30 % 0.729 Caco-2 -4.487
MDCK -4.854


Distribution

Property Value Property Value
BBB Penetration 0.225 PPB 82.185
VD 1.589 Fu 0.663


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.183 CYP1A2 substrate 0.38
CYP2A6 substrate 0.515 CYP2B6 substrate 0.603
CYP2C19 inhibitor 0.809 CYP2C19 substrate 0.739
CYP2C8 substrate 0.525 CYP2C9 inhibitor 0.494
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.059
CYP2D6 substrate 0.622 CYP2E1 substrate 0.483
CYP3A4 inhibitor 0.058 CYP3A4 substrate 0.994


Excretion

Property Value Property Value
T1/2 0.473 CL 6.979


Toxicity

Property Value Property Value
hERG Blockers 0.884 Hepatotoxicity 0.722
Mutagenicity 0.217 Rat Oral Acute Toxicity 0.027
FDAMDD 0.036 Skin Sensitization 0.0
Carcinogenicity 0.054 Eye Corrosion 0.001
Eye Irritation 0.02 Respiratory Toxicity 0.025


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.919 IGC50 3.464
LC50FM 2.35 LC50DM 1.812


Tox21 Pathway

Property Value Property Value
NR-AR 0.364 NR-AR-LBD 0.252
NR-AhR 0.032 NR-Aromatase 0.034
NR-ER 0.295 NR-ER-LBD 0.461
NR-PPAR-gamma 0.1 SR-ARE 0.444
SR-ATAD5 0.398 SR-HSE 0.053
SR-MMP 0.015 SR-p53 0.025


Similar covalent inhibitors

CI000266

Similarity Score: 0.67

CI001191

Similarity Score: 0.67

CI001193

Similarity Score: 0.66

CI001111

Similarity Score: 0.63

CI001182

Similarity Score: 0.63

CI001181

Similarity Score: 0.62

CI001183

Similarity Score: 0.62

CI001184

Similarity Score: 0.62

CI001185

Similarity Score: 0.62

CI001188

Similarity Score: 0.61

CI001189

Similarity Score: 0.61

CI001192

Similarity Score: 0.60

CI001155

Similarity Score: 0.59

CI001186

Similarity Score: 0.59

CI001187

Similarity Score: 0.59

CI001190

Similarity Score: 0.59

CI001105

Similarity Score: 0.55

CI001177

Similarity Score: 0.53



Similar covalent drugs

No similar covalent drugs found for this compound.