Compound information

Natural Products
ZC240851
Molecular Formula
C17H22N4O6S
Molecular Weight
410.126005424 g/mol
Structure
IUPAC Name
tert-butyl 4-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonyl]piperazine-1-carboxylate
InChI
InChI=1S/C17H22N4O6S/c1-17(2,3)27-16(24)20-6-8-21(9-7-20)28(25,26)11-4-5-12-13(10-11)19-15(23)14(22)18-12/h4-5,10H,6-9H2,1-3H3,(H,18,22)(H,19,23)
InChI Key
SDTMLAQOALILKS-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)CC1
Source
ZINC000023435763

Warheads

Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 28 Ring Count 3
Heteroatom Count 11 Rotatable Bond Count 2
Hydrogen Bond Acceptor Count 6 Hydrogen Bond Donor Count 2
Topological Polar Surface Area 132.64 Å2 LogP 0.812
LogS -4.349 LogD 1.426


Absorption

Property Value Property Value
Pgp inhibitor 0.801 Pgp substrate 0.97
HIA 0.005 F20 % 0.345
F30 % 0.141 Caco-2 -6.3
MDCK -5.198


Distribution

Property Value Property Value
BBB Penetration 0.081 PPB 93.498
VD 1.047 Fu 0.87


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.033 CYP1A2 substrate 0.557
CYP2A6 substrate 0.546 CYP2B6 substrate 0.612
CYP2C19 inhibitor 0.293 CYP2C19 substrate 0.731
CYP2C8 substrate 0.581 CYP2C9 inhibitor 0.591
CYP2C9 substrate 0.946 CYP2D6 inhibitor 0.004
CYP2D6 substrate 0.584 CYP2E1 substrate 0.919
CYP3A4 inhibitor 0.092 CYP3A4 substrate 0.998


Excretion

Property Value Property Value
T1/2 0.898 CL 7.207


Toxicity

Property Value Property Value
hERG Blockers 0.024 Hepatotoxicity 0.718
Mutagenicity 0.044 Rat Oral Acute Toxicity 0.136
FDAMDD 0.064 Skin Sensitization 0.0
Carcinogenicity 0.066 Eye Corrosion 0.002
Eye Irritation 0.002 Respiratory Toxicity 0.068


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.823 IGC50 3.21
LC50FM -6.002 LC50DM 0.146


Tox21 Pathway

Property Value Property Value
NR-AR 0.248 NR-AR-LBD 0.293
NR-AhR 0.155 NR-Aromatase 0.07
NR-ER 0.277 NR-ER-LBD 0.342
NR-PPAR-gamma 0.156 SR-ARE 0.664
SR-ATAD5 0.378 SR-HSE 0.047
SR-MMP 0.013 SR-p53 0.052


Similar covalent inhibitors

CI000266

Similarity Score: 0.58

CI001193

Similarity Score: 0.55

CI001111

Similarity Score: 0.53

CI001155

Similarity Score: 0.53

CI001181

Similarity Score: 0.53

CI001182

Similarity Score: 0.53

CI001183

Similarity Score: 0.53

CI001184

Similarity Score: 0.53

CI001185

Similarity Score: 0.53

CI001188

Similarity Score: 0.52

CI001189

Similarity Score: 0.52

CI001191

Similarity Score: 0.52

CI001192

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.