Compound information

Natural Products
ZC706917
Molecular Formula
C15H24N4O4S
Molecular Weight
356.151826248 g/mol
Structure
IUPAC Name
tert-butyl 4-(3,4-diaminophenyl)sulfonylpiperazine-1-carboxylate
InChI
InChI=1S/C15H24N4O4S/c1-15(2,3)23-14(20)18-6-8-19(9-7-18)24(21,22)11-4-5-12(16)13(17)10-11/h4-5,10H,6-9,16-17H2,1-3H3
InChI Key
KGKMGFFLYKKFEU-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(N)c(N)c2)CC1
Source
ZINC000958528817

Warheads

Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 24 Ring Count 2
Heteroatom Count 9 Rotatable Bond Count 2
Hydrogen Bond Acceptor Count 6 Hydrogen Bond Donor Count 2
Topological Polar Surface Area 118.96 Å2 LogP 1.116
LogS -2.71 LogD 2.075


Absorption

Property Value Property Value
Pgp inhibitor 0.03 Pgp substrate 0.329
HIA 0.964 F20 % 0.865
F30 % 0.91 Caco-2 -4.519
MDCK -4.959


Distribution

Property Value Property Value
BBB Penetration 0.087 PPB 94.442
VD 2.909 Fu 0.497


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.0 CYP1A2 substrate 0.489
CYP2A6 substrate 0.607 CYP2B6 substrate 0.616
CYP2C19 inhibitor 0.738 CYP2C19 substrate 0.84
CYP2C8 substrate 0.745 CYP2C9 inhibitor 0.329
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.099
CYP2D6 substrate 0.705 CYP2E1 substrate 0.719
CYP3A4 inhibitor 0.325 CYP3A4 substrate 0.997


Excretion

Property Value Property Value
T1/2 0.208 CL 4.821


Toxicity

Property Value Property Value
hERG Blockers 0.659 Hepatotoxicity 0.99
Mutagenicity 0.074 Rat Oral Acute Toxicity 0.115
FDAMDD 0.082 Skin Sensitization 0.0
Carcinogenicity 0.897 Eye Corrosion 0.002
Eye Irritation 0.036 Respiratory Toxicity 0.762


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.854 IGC50 3.201
LC50FM 1.01 LC50DM -0.594


Tox21 Pathway

Property Value Property Value
NR-AR 0.256 NR-AR-LBD 0.366
NR-AhR 0.785 NR-Aromatase 0.228
NR-ER 0.244 NR-ER-LBD 0.388
NR-PPAR-gamma 0.177 SR-ARE 0.826
SR-ATAD5 0.43 SR-HSE 0.131
SR-MMP 0.128 SR-p53 0.028


Similar covalent inhibitors

CI000266

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CI001193

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CI001111

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CI001182

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CI001155

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CI001181

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CI001183

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CI001184

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CI001185

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CI001188

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CI001189

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CI001191

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CI001192

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CI001105

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CI001177

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CI001186

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CI001187

Similarity Score: 0.53

CI001190

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Similar covalent drugs

No similar covalent drugs found for this compound.