Compound information

Natural Products
ZC42417
Molecular Formula
C15H23BN2O6S
Molecular Weight
370.136987856 g/mol
Structure
IUPAC Name
[3-(4-tert-butoxycarbonylpiperazin-1-yl)sulfonylphenyl]boronic acid
InChI
InChI=1S/C15H23BN2O6S/c1-15(2,3)24-14(19)17-7-9-18(10-8-17)25(22,23)13-6-4-5-12(11-13)16(20)21/h4-6,11,20-21H,7-10H2,1-3H3
InChI Key
XNOZXZIWFVIYHA-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cccc(B(O)O)c2)CC1
Source
ZINC000204460344

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 1.154
LogS -2.705 LogD 2.211


Absorption

Property Value Property Value
Pgp inhibitor 0.054 Pgp substrate 0.042
HIA 0.864 F20 % 0.05
F30 % 0.0 Caco-2 -4.776
MDCK -5.016


Distribution

Property Value Property Value
BBB Penetration 0.888 PPB 93.774
VD 1.368 Fu 0.781


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.0 CYP1A2 substrate 0.426
CYP2A6 substrate 0.469 CYP2B6 substrate 0.641
CYP2C19 inhibitor 0.338 CYP2C19 substrate 0.659
CYP2C8 substrate 0.524 CYP2C9 inhibitor 0.016
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.026
CYP2D6 substrate 0.7 CYP2E1 substrate 0.404
CYP3A4 inhibitor 0.022 CYP3A4 substrate 0.999


Excretion

Property Value Property Value
T1/2 0.537 CL 7.029


Toxicity

Property Value Property Value
hERG Blockers 0.023 Hepatotoxicity 0.987
Mutagenicity 0.029 Rat Oral Acute Toxicity 0.067
FDAMDD 0.034 Skin Sensitization 0.0
Carcinogenicity 0.369 Eye Corrosion 0.004
Eye Irritation 0.541 Respiratory Toxicity 0.07


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.961 IGC50 2.573
LC50FM 2.888 LC50DM 1.147


Tox21 Pathway

Property Value Property Value
NR-AR 0.147 NR-AR-LBD 0.621
NR-AhR 0.043 NR-Aromatase 0.848
NR-ER 0.291 NR-ER-LBD 0.552
NR-PPAR-gamma 0.646 SR-ARE 0.814
SR-ATAD5 0.752 SR-HSE 0.962
SR-MMP 0.018 SR-p53 0.974


Similar covalent inhibitors

CI000266

Similarity Score: 0.58

CI001193

Similarity Score: 0.55

CI001111

Similarity Score: 0.53

CI001182

Similarity Score: 0.53

CI001155

Similarity Score: 0.52

CI001181

Similarity Score: 0.52

CI001183

Similarity Score: 0.52

CI001184

Similarity Score: 0.52

CI001185

Similarity Score: 0.52

CI001188

Similarity Score: 0.51

CI001189

Similarity Score: 0.51

CI001191

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.