Compound information

Natural Products
ZC1267235
Molecular Formula
C19H27N3O5S
Molecular Weight
409.167141964 g/mol
Structure
IUPAC Name
tert-butyl 4-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylpiperazine-1-carboxylate
InChI
InChI=1S/C19H27N3O5S/c1-19(2,3)27-18(24)20-11-13-21(14-12-20)28(25,26)16-8-6-15(7-9-16)22-10-4-5-17(22)23/h6-9H,4-5,10-14H2,1-3H3
InChI Key
AGXGMFBKSWICIJ-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1
Source
ZINC000036614617

Warheads

Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 28 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 1.796
LogS -3.6 LogD 2.428


Absorption

Property Value Property Value
Pgp inhibitor 0.089 Pgp substrate 0.985
HIA 0.965 F20 % 0.897
F30 % 0.928 Caco-2 -4.587
MDCK -5.331


Distribution

Property Value Property Value
BBB Penetration 0.612 PPB 83.092
VD 1.163 Fu 0.648


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.013 CYP1A2 substrate 0.422
CYP2A6 substrate 0.508 CYP2B6 substrate 0.632
CYP2C19 inhibitor 0.691 CYP2C19 substrate 0.747
CYP2C8 substrate 0.612 CYP2C9 inhibitor 0.362
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.17
CYP2D6 substrate 0.819 CYP2E1 substrate 0.553
CYP3A4 inhibitor 0.125 CYP3A4 substrate 0.999


Excretion

Property Value Property Value
T1/2 0.514 CL 4.68


Toxicity

Property Value Property Value
hERG Blockers 0.863 Hepatotoxicity 0.945
Mutagenicity 0.039 Rat Oral Acute Toxicity 0.128
FDAMDD 0.092 Skin Sensitization 0.0
Carcinogenicity 0.732 Eye Corrosion 0.002
Eye Irritation 0.001 Respiratory Toxicity 0.026


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.553 IGC50 3.308
LC50FM -7.318 LC50DM -1.451


Tox21 Pathway

Property Value Property Value
NR-AR 0.261 NR-AR-LBD 0.311
NR-AhR 0.108 NR-Aromatase 0.087
NR-ER 0.289 NR-ER-LBD 0.466
NR-PPAR-gamma 0.137 SR-ARE 0.811
SR-ATAD5 0.4 SR-HSE 0.079
SR-MMP 0.02 SR-p53 0.056


Similar covalent inhibitors

CI000266

Similarity Score: 0.60

CI001193

Similarity Score: 0.57

CI001111

Similarity Score: 0.55

CI001182

Similarity Score: 0.55

CI001155

Similarity Score: 0.54

CI001181

Similarity Score: 0.54

CI001183

Similarity Score: 0.54

CI001184

Similarity Score: 0.54

CI001185

Similarity Score: 0.54

CI001188

Similarity Score: 0.53

CI001189

Similarity Score: 0.53

CI001191

Similarity Score: 0.53

CI001186

Similarity Score: 0.52

CI001187

Similarity Score: 0.52

CI001190

Similarity Score: 0.52

CI001192

Similarity Score: 0.52



Similar covalent drugs

No similar covalent drugs found for this compound.