Compound information

Natural Products
ZC742858
Molecular Formula
C23H34N4O6S
Molecular Weight
494.219905808 g/mol
Structure
IUPAC Name
tert-butyl 4-[4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-butanoyl]piperazine-1-carboxylate
InChI
InChI=1S/C23H34N4O6S/c1-23(2,3)33-22(30)26-13-11-24(12-14-26)20(28)9-10-21(29)25-15-17-27(18-16-25)34(31,32)19-7-5-4-6-8-19/h4-8H,9-18H2,1-3H3
InChI Key
ZHCJGRDRWWJZLR-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)N1CCN(C(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)CC1
Source
ZINC000023458434

Warheads

Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 34 Ring Count 3
Heteroatom Count 11 Rotatable Bond Count 5
Hydrogen Bond Acceptor Count 6 Hydrogen Bond Donor Count 0
Topological Polar Surface Area 107.54 Å2 LogP 1.018
LogS -2.586 LogD 1.712


Absorption

Property Value Property Value
Pgp inhibitor 0.732 Pgp substrate 1.0
HIA 0.835 F20 % 0.112
F30 % 0.06 Caco-2 -5.133
MDCK -4.983


Distribution

Property Value Property Value
BBB Penetration 0.169 PPB 57.992
VD 0.904 Fu 0.565


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.003 CYP1A2 substrate 0.332
CYP2A6 substrate 0.293 CYP2B6 substrate 0.511
CYP2C19 inhibitor 0.37 CYP2C19 substrate 0.491
CYP2C8 substrate 0.517 CYP2C9 inhibitor 0.136
CYP2C9 substrate 0.675 CYP2D6 inhibitor 0.042
CYP2D6 substrate 0.185 CYP2E1 substrate 0.305
CYP3A4 inhibitor 0.307 CYP3A4 substrate 1.0


Excretion

Property Value Property Value
T1/2 0.787 CL 2.705


Toxicity

Property Value Property Value
hERG Blockers 0.018 Hepatotoxicity 0.987
Mutagenicity 0.841 Rat Oral Acute Toxicity 0.898
FDAMDD 0.661 Skin Sensitization 0.0
Carcinogenicity 0.044 Eye Corrosion 0.002
Eye Irritation 0.003 Respiratory Toxicity 0.012


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors -0.336 IGC50 2.327
LC50FM -14.385 LC50DM -3.573


Tox21 Pathway

Property Value Property Value
NR-AR 0.366 NR-AR-LBD 0.359
NR-AhR 0.043 NR-Aromatase 0.01
NR-ER 0.236 NR-ER-LBD 0.366
NR-PPAR-gamma 0.061 SR-ARE 0.576
SR-ATAD5 0.331 SR-HSE 0.078
SR-MMP 0.009 SR-p53 0.058


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CI001187

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Similar covalent drugs

No similar covalent drugs found for this compound.