Compound information

Natural Products
ZC1301569
Molecular Formula
C21H31N3O5S
Molecular Weight
437.198442092 g/mol
Structure
IUPAC Name
tert-butyl 4-[4-(benzenesulfonyl)piperazine-1-carbonyl]piperidine-1-carboxylate
InChI
InChI=1S/C21H31N3O5S/c1-21(2,3)29-20(26)23-11-9-17(10-12-23)19(25)22-13-15-24(16-14-22)30(27,28)18-7-5-4-6-8-18/h4-8,17H,9-16H2,1-3H3
InChI Key
VQMFEHABZAZCEB-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)CC1
Source
ZINC000012938810

Warheads

Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 30 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 2.224
LogS -3.445 LogD 2.927


Absorption

Property Value Property Value
Pgp inhibitor 0.043 Pgp substrate 0.97
HIA 0.968 F20 % 0.987
F30 % 0.734 Caco-2 -4.604
MDCK -4.796


Distribution

Property Value Property Value
BBB Penetration 0.887 PPB 88.336
VD 0.873 Fu 0.999


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.003 CYP1A2 substrate 0.347
CYP2A6 substrate 0.537 CYP2B6 substrate 0.723
CYP2C19 inhibitor 0.554 CYP2C19 substrate 0.703
CYP2C8 substrate 0.508 CYP2C9 inhibitor 0.106
CYP2C9 substrate 0.998 CYP2D6 inhibitor 0.039
CYP2D6 substrate 0.554 CYP2E1 substrate 0.482
CYP3A4 inhibitor 0.267 CYP3A4 substrate 1.0


Excretion

Property Value Property Value
T1/2 0.444 CL 3.816


Toxicity

Property Value Property Value
hERG Blockers 0.132 Hepatotoxicity 0.997
Mutagenicity 0.569 Rat Oral Acute Toxicity 0.359
FDAMDD 0.53 Skin Sensitization 0.0
Carcinogenicity 0.483 Eye Corrosion 0.002
Eye Irritation 0.006 Respiratory Toxicity 0.186


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.205 IGC50 2.867
LC50FM -5.564 LC50DM 0.088


Tox21 Pathway

Property Value Property Value
NR-AR 0.264 NR-AR-LBD 0.334
NR-AhR 0.031 NR-Aromatase 0.024
NR-ER 0.258 NR-ER-LBD 0.419
NR-PPAR-gamma 0.088 SR-ARE 0.775
SR-ATAD5 0.352 SR-HSE 0.142
SR-MMP 0.012 SR-p53 0.055


Similar covalent inhibitors

CI000266

Similarity Score: 0.58

CI001193

Similarity Score: 0.55

CI001188

Similarity Score: 0.54

CI001189

Similarity Score: 0.54

CI001111

Similarity Score: 0.53

CI001155

Similarity Score: 0.53

CI001181

Similarity Score: 0.53

CI001182

Similarity Score: 0.53

CI001183

Similarity Score: 0.53

CI001184

Similarity Score: 0.53

CI001185

Similarity Score: 0.53

CI001191

Similarity Score: 0.52

CI001192

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.