Compound information

Natural Products
ZC552229
Molecular Formula
C18H26N4O4S
Molecular Weight
394.167476312 g/mol
Structure
IUPAC Name
N-[4-[4-(piperidine-1-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide
InChI
InChI=1S/C18H26N4O4S/c1-15(23)19-16-5-7-17(8-6-16)27(25,26)22-13-11-21(12-14-22)18(24)20-9-3-2-4-10-20/h5-8H,2-4,9-14H2,1H3,(H,19,23)
InChI Key
GQCBPFBPWAHMAR-UHFFFAOYSA-N
SMILES
CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCCCC3)CC2)cc1
Source
ZINC000001017653

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 27 Ring Count 3
Heteroatom Count 9 Rotatable Bond Count 3
Hydrogen Bond Acceptor Count 4 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 90.03 Å2 LogP 1.143
LogS -2.967 LogD 1.144


Absorption

Property Value Property Value
Pgp inhibitor 0.003 Pgp substrate 0.984
HIA 0.949 F20 % 0.06
F30 % 0.005 Caco-2 -4.758
MDCK -5.877


Distribution

Property Value Property Value
BBB Penetration 0.482 PPB 80.237
VD 1.264 Fu 0.509


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.005 CYP1A2 substrate 0.546
CYP2A6 substrate 0.586 CYP2B6 substrate 0.533
CYP2C19 inhibitor 0.273 CYP2C19 substrate 0.743
CYP2C8 substrate 0.673 CYP2C9 inhibitor 0.069
CYP2C9 substrate 0.904 CYP2D6 inhibitor 0.016
CYP2D6 substrate 0.917 CYP2E1 substrate 0.825
CYP3A4 inhibitor 0.028 CYP3A4 substrate 0.999


Excretion

Property Value Property Value
T1/2 0.327 CL 2.459


Toxicity

Property Value Property Value
hERG Blockers 0.016 Hepatotoxicity 0.699
Mutagenicity 0.014 Rat Oral Acute Toxicity 0.171
FDAMDD 0.244 Skin Sensitization 0.007
Carcinogenicity 0.746 Eye Corrosion 0.004
Eye Irritation 0.01 Respiratory Toxicity 0.013


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.293 IGC50 2.314
LC50FM -13.089 LC50DM -5.426


Tox21 Pathway

Property Value Property Value
NR-AR 0.242 NR-AR-LBD 0.278
NR-AhR 0.071 NR-Aromatase 0.153
NR-ER 0.285 NR-ER-LBD 0.369
NR-PPAR-gamma 0.187 SR-ARE 0.53
SR-ATAD5 0.354 SR-HSE 0.1
SR-MMP 0.021 SR-p53 0.059


Similar covalent inhibitors

CI001097

Similarity Score: 0.72

CI001098

Similarity Score: 0.70

CI001104

Similarity Score: 0.54

CI001171

Similarity Score: 0.54

CI000798

Similarity Score: 0.53

CI001193

Similarity Score: 0.53

CI001170

Similarity Score: 0.52

CI001182

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.