Compound information

Natural Products
ZC42436
Molecular Formula
C15H23BN2O6S
Molecular Weight
370.136987856 g/mol
Structure
IUPAC Name
[4-(4-tert-butoxycarbonylpiperazin-1-yl)sulfonylphenyl]boronic acid
InChI
InChI=1S/C15H23BN2O6S/c1-15(2,3)24-14(19)17-8-10-18(11-9-17)25(22,23)13-6-4-12(5-7-13)16(20)21/h4-7,20-21H,8-11H2,1-3H3
InChI Key
BDIPQTYNHWWNDM-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(B(O)O)cc2)CC1
Source
ZINC000204455929

Warheads

Carbamate
Boronic Acid


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 25 Ring Count 2
Heteroatom Count 10 Rotatable Bond Count 3
Hydrogen Bond Acceptor Count 6 Hydrogen Bond Donor Count 2
Topological Polar Surface Area 107.38 Å2 LogP 1.117
LogS -2.842 LogD 2.18


Absorption

Property Value Property Value
Pgp inhibitor 0.038 Pgp substrate 0.034
HIA 0.891 F20 % 0.231
F30 % 0.0 Caco-2 -4.595
MDCK -5.316


Distribution

Property Value Property Value
BBB Penetration 0.824 PPB 93.496
VD 1.443 Fu 0.785


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.0 CYP1A2 substrate 0.355
CYP2A6 substrate 0.318 CYP2B6 substrate 0.511
CYP2C19 inhibitor 0.271 CYP2C19 substrate 0.636
CYP2C8 substrate 0.524 CYP2C9 inhibitor 0.02
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.047
CYP2D6 substrate 0.804 CYP2E1 substrate 0.284
CYP3A4 inhibitor 0.013 CYP3A4 substrate 0.996


Excretion

Property Value Property Value
T1/2 0.411 CL 7.188


Toxicity

Property Value Property Value
hERG Blockers 0.097 Hepatotoxicity 0.972
Mutagenicity 0.033 Rat Oral Acute Toxicity 0.054
FDAMDD 0.021 Skin Sensitization 0.0
Carcinogenicity 0.299 Eye Corrosion 0.004
Eye Irritation 0.472 Respiratory Toxicity 0.087


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.931 IGC50 2.723
LC50FM 2.838 LC50DM 1.042


Tox21 Pathway

Property Value Property Value
NR-AR 0.136 NR-AR-LBD 0.643
NR-AhR 0.058 NR-Aromatase 0.875
NR-ER 0.301 NR-ER-LBD 0.597
NR-PPAR-gamma 0.664 SR-ARE 0.809
SR-ATAD5 0.763 SR-HSE 0.963
SR-MMP 0.017 SR-p53 0.978


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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CI001186

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CI001187

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CI001190

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CI001105

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CI001177

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Similar covalent drugs

No similar covalent drugs found for this compound.