Compound information

Natural Products
ZC893455
Molecular Formula
C15H20N2O3S
Molecular Weight
308.1194635 g/mol
Structure
IUPAC Name
N-[4-methyl-3-(1-piperidylsulfonyl)phenyl]prop-2-enamide
InChI
InChI=1S/C15H20N2O3S/c1-3-15(18)16-13-8-7-12(2)14(11-13)21(19,20)17-9-5-4-6-10-17/h3,7-8,11H,1,4-6,9-10H2,2H3,(H,16,18)
InChI Key
FQYVFLYEIZCLKL-UHFFFAOYSA-N
SMILES
C=CC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCC2)c1
Source
ZINC000035219965

Warheads

Acrylamide


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 21 Ring Count 2
Heteroatom Count 6 Rotatable Bond Count 4
Hydrogen Bond Acceptor Count 3 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 66.48 Å2 LogP 2.963
LogS -4.24 LogD 2.774


Absorption

Property Value Property Value
Pgp inhibitor 0.014 Pgp substrate 0.945
HIA 0.968 F20 % 0.994
F30 % 0.909 Caco-2 -4.817
MDCK -4.779


Distribution

Property Value Property Value
BBB Penetration 0.26 PPB 94.947
VD 0.67 Fu 1.088


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.395 CYP1A2 substrate 0.631
CYP2A6 substrate 0.635 CYP2B6 substrate 0.575
CYP2C19 inhibitor 0.652 CYP2C19 substrate 0.868
CYP2C8 substrate 0.738 CYP2C9 inhibitor 0.233
CYP2C9 substrate 0.674 CYP2D6 inhibitor 0.023
CYP2D6 substrate 0.767 CYP2E1 substrate 0.721
CYP3A4 inhibitor 0.035 CYP3A4 substrate 0.959


Excretion

Property Value Property Value
T1/2 0.26 CL 7.612


Toxicity

Property Value Property Value
hERG Blockers 0.039 Hepatotoxicity 0.868
Mutagenicity 0.024 Rat Oral Acute Toxicity 0.042
FDAMDD 0.377 Skin Sensitization 0.539
Carcinogenicity 0.249 Eye Corrosion 0.008
Eye Irritation 0.392 Respiratory Toxicity 0.111


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.644 IGC50 3.762
LC50FM 4.547 LC50DM 4.869


Tox21 Pathway

Property Value Property Value
NR-AR 0.168 NR-AR-LBD 0.376
NR-AhR 0.071 NR-Aromatase 0.653
NR-ER 0.385 NR-ER-LBD 0.427
NR-PPAR-gamma 0.649 SR-ARE 0.873
SR-ATAD5 0.434 SR-HSE 0.081
SR-MMP 0.283 SR-p53 0.298


Similar covalent inhibitors

CI000798

Similarity Score: 0.63

CI001198

Similarity Score: 0.58

CI001097

Similarity Score: 0.55

CI007169

Similarity Score: 0.54

CI001098

Similarity Score: 0.53

CI001200

Similarity Score: 0.53

CI001199

Similarity Score: 0.52

CI001197

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.