Compound information

Natural Products
ZC1324004
Molecular Formula
C22H33N3O5S
Molecular Weight
451.214092156 g/mol
Structure
IUPAC Name
tert-butyl 4-[4-(p-tolylsulfonyl)piperazine-1-carbonyl]piperidine-1-carboxylate
InChI
InChI=1S/C22H33N3O5S/c1-17-5-7-19(8-6-17)31(28,29)25-15-13-23(14-16-25)20(26)18-9-11-24(12-10-18)21(27)30-22(2,3)4/h5-8,18H,9-16H2,1-4H3
InChI Key
KUZWBMDLJFJQFG-UHFFFAOYSA-N
SMILES
Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1
Source
ZINC000012938806

Warheads

Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 31 Ring Count 3
Heteroatom Count 9 Rotatable Bond Count 3
Hydrogen Bond Acceptor Count 5 Hydrogen Bond Donor Count 0
Topological Polar Surface Area 87.23 Å2 LogP 2.644
LogS -3.852 LogD 3.329


Absorption

Property Value Property Value
Pgp inhibitor 0.098 Pgp substrate 0.922
HIA 0.974 F20 % 0.992
F30 % 0.867 Caco-2 -4.467
MDCK -4.905


Distribution

Property Value Property Value
BBB Penetration 0.798 PPB 91.083
VD 1.063 Fu 1.176


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.003 CYP1A2 substrate 0.398
CYP2A6 substrate 0.434 CYP2B6 substrate 0.628
CYP2C19 inhibitor 0.589 CYP2C19 substrate 0.722
CYP2C8 substrate 0.523 CYP2C9 inhibitor 0.297
CYP2C9 substrate 0.999 CYP2D6 inhibitor 0.05
CYP2D6 substrate 0.729 CYP2E1 substrate 0.513
CYP3A4 inhibitor 0.6 CYP3A4 substrate 1.0


Excretion

Property Value Property Value
T1/2 0.227 CL 3.865


Toxicity

Property Value Property Value
hERG Blockers 0.786 Hepatotoxicity 0.988
Mutagenicity 0.542 Rat Oral Acute Toxicity 0.175
FDAMDD 0.266 Skin Sensitization 0.0
Carcinogenicity 0.382 Eye Corrosion 0.002
Eye Irritation 0.002 Respiratory Toxicity 0.019


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.319 IGC50 3.04
LC50FM -7.369 LC50DM -0.873


Tox21 Pathway

Property Value Property Value
NR-AR 0.24 NR-AR-LBD 0.284
NR-AhR 0.026 NR-Aromatase 0.058
NR-ER 0.258 NR-ER-LBD 0.421
NR-PPAR-gamma 0.096 SR-ARE 0.784
SR-ATAD5 0.338 SR-HSE 0.118
SR-MMP 0.013 SR-p53 0.057


Similar covalent inhibitors

CI000266

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CI001193

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CI001188

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CI001189

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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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CI001191

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CI001186

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CI001187

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CI001190

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CI001192

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CI001105

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.