Compound information

Natural Products
ZC1570786
Molecular Formula
C20H20ClN3O4S
Molecular Weight
433.0863048 g/mol
Structure
IUPAC Name
N-[4-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]phenyl]prop-2-enamide
InChI
InChI=1S/C20H20ClN3O4S/c1-2-19(25)22-17-7-3-15(4-8-17)20(26)23-11-13-24(14-12-23)29(27,28)18-9-5-16(21)6-10-18/h2-10H,1,11-14H2,(H,22,25)
InChI Key
KWBKKQAERAVFPI-UHFFFAOYSA-N
SMILES
C=CC(=O)Nc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1
Source
ZINC000917565484

Warheads

Acrylamide


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 29 Ring Count 3
Heteroatom Count 9 Rotatable Bond Count 5
Hydrogen Bond Acceptor Count 4 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 86.79 Å2 LogP 2.575
LogS -4.326 LogD 2.912


Absorption

Property Value Property Value
Pgp inhibitor 0.016 Pgp substrate 0.233
HIA 0.966 F20 % 0.99
F30 % 0.188 Caco-2 -4.557
MDCK -4.957


Distribution

Property Value Property Value
BBB Penetration 0.057 PPB 94.503
VD 0.552 Fu 1.786


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.043 CYP1A2 substrate 0.582
CYP2A6 substrate 0.447 CYP2B6 substrate 0.542
CYP2C19 inhibitor 0.372 CYP2C19 substrate 0.801
CYP2C8 substrate 0.838 CYP2C9 inhibitor 0.565
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.017
CYP2D6 substrate 0.922 CYP2E1 substrate 0.863
CYP3A4 inhibitor 0.072 CYP3A4 substrate 0.998


Excretion

Property Value Property Value
T1/2 0.134 CL 0.593


Toxicity

Property Value Property Value
hERG Blockers 0.11 Hepatotoxicity 0.742
Mutagenicity 0.007 Rat Oral Acute Toxicity 0.118
FDAMDD 0.299 Skin Sensitization 0.001
Carcinogenicity 0.416 Eye Corrosion 0.004
Eye Irritation 0.052 Respiratory Toxicity 0.005


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.615 IGC50 3.983
LC50FM -7.14 LC50DM -3.012


Tox21 Pathway

Property Value Property Value
NR-AR 0.099 NR-AR-LBD 0.423
NR-AhR 0.24 NR-Aromatase 0.101
NR-ER 0.446 NR-ER-LBD 0.511
NR-PPAR-gamma 0.447 SR-ARE 0.869
SR-ATAD5 0.429 SR-HSE 0.099
SR-MMP 0.263 SR-p53 0.295


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No similar covalent drugs found for this compound.