Compound information

Natural Products
ZC353676
Molecular Formula
C15H21N3O3S
Molecular Weight
323.130362532 g/mol
Structure
IUPAC Name
N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]prop-2-enamide
InChI
InChI=1S/C15H21N3O3S/c1-3-15(19)16-13-5-7-14(8-6-13)22(20,21)18-11-9-17(4-2)10-12-18/h3,5-8H,1,4,9-12H2,2H3,(H,16,19)
InChI Key
VLTYRZFLGULSGO-UHFFFAOYSA-N
SMILES
C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(CC)CC2)cc1
Source
ZINC000117368640

Warheads

Acrylamide


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 22 Ring Count 2
Heteroatom Count 7 Rotatable Bond Count 5
Hydrogen Bond Acceptor Count 4 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 69.72 Å2 LogP 1.234
LogS -2.277 LogD 1.604


Absorption

Property Value Property Value
Pgp inhibitor 0.005 Pgp substrate 0.976
HIA 0.967 F20 % 0.993
F30 % 0.847 Caco-2 -4.583
MDCK -4.851


Distribution

Property Value Property Value
BBB Penetration 0.703 PPB 73.364
VD 1.084 Fu 0.318


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.005 CYP1A2 substrate 0.678
CYP2A6 substrate 0.616 CYP2B6 substrate 0.624
CYP2C19 inhibitor 0.06 CYP2C19 substrate 0.81
CYP2C8 substrate 0.807 CYP2C9 inhibitor 0.017
CYP2C9 substrate 0.991 CYP2D6 inhibitor 0.045
CYP2D6 substrate 0.946 CYP2E1 substrate 0.613
CYP3A4 inhibitor 0.002 CYP3A4 substrate 0.947


Excretion

Property Value Property Value
T1/2 0.147 CL 10.783


Toxicity

Property Value Property Value
hERG Blockers 0.246 Hepatotoxicity 0.319
Mutagenicity 0.018 Rat Oral Acute Toxicity 0.168
FDAMDD 0.351 Skin Sensitization 0.768
Carcinogenicity 0.03 Eye Corrosion 0.018
Eye Irritation 0.126 Respiratory Toxicity 0.243


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.367 IGC50 3.039
LC50FM 1.625 LC50DM 0.668


Tox21 Pathway

Property Value Property Value
NR-AR 0.196 NR-AR-LBD 0.351
NR-AhR 0.036 NR-Aromatase 0.069
NR-ER 0.146 NR-ER-LBD 0.372
NR-PPAR-gamma 0.243 SR-ARE 0.866
SR-ATAD5 0.361 SR-HSE 0.085
SR-MMP 0.018 SR-p53 0.057


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