Compound information

Natural Products
ZC216715
Molecular Formula
C15H19N3O5S
Molecular Weight
353.104541708 g/mol
Structure
IUPAC Name
(Z)-4-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-4-oxo-but-2-enoic acid
InChI
InChI=1S/C15H19N3O5S/c1-17-8-10-18(11-9-17)24(22,23)13-4-2-12(3-5-13)16-14(19)6-7-15(20)21/h2-7H,8-11H2,1H3,(H,16,19)(H,20,21)/b7-6-
InChI Key
QZBAALRRMMUOIK-SREVYHEPSA-N
SMILES
CN1CCN(S(=O)(=O)c2ccc(NC(=O)/C=C\C(=O)O)cc2)CC1
Source
ZINC000004657164

Warheads

Acrylamide
Acrylate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 24 Ring Count 2
Heteroatom Count 9 Rotatable Bond Count 5
Hydrogen Bond Acceptor Count 5 Hydrogen Bond Donor Count 2
Topological Polar Surface Area 107.02 Å2 LogP -0.17
LogS -2.252 LogD -0.171


Absorption

Property Value Property Value
Pgp inhibitor 0.003 Pgp substrate 0.306
HIA 0.96 F20 % 0.988
F30 % 0.543 Caco-2 -5.343
MDCK -5.369


Distribution

Property Value Property Value
BBB Penetration 0.015 PPB 39.076
VD 1.408 Fu 0.235


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.002 CYP1A2 substrate 0.671
CYP2A6 substrate 0.449 CYP2B6 substrate 0.543
CYP2C19 inhibitor 0.013 CYP2C19 substrate 0.71
CYP2C8 substrate 0.764 CYP2C9 inhibitor 0.039
CYP2C9 substrate 0.999 CYP2D6 inhibitor 0.046
CYP2D6 substrate 0.75 CYP2E1 substrate 0.67
CYP3A4 inhibitor 0.015 CYP3A4 substrate 0.706


Excretion

Property Value Property Value
T1/2 0.561 CL 4.174


Toxicity

Property Value Property Value
hERG Blockers 0.467 Hepatotoxicity 0.395
Mutagenicity 0.003 Rat Oral Acute Toxicity 0.019
FDAMDD 0.103 Skin Sensitization 0.377
Carcinogenicity 0.023 Eye Corrosion 0.002
Eye Irritation 0.082 Respiratory Toxicity 0.059


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.616 IGC50 1.811
LC50FM -3.144 LC50DM -0.15


Tox21 Pathway

Property Value Property Value
NR-AR 0.161 NR-AR-LBD 0.333
NR-AhR 0.011 NR-Aromatase 0.015
NR-ER 0.136 NR-ER-LBD 0.275
NR-PPAR-gamma 0.092 SR-ARE 0.507
SR-ATAD5 0.286 SR-HSE 0.003
SR-MMP 0.007 SR-p53 0.056


Similar covalent inhibitors

CI000798

Similarity Score: 0.55

CI001098

Similarity Score: 0.55

CI001183

Similarity Score: 0.55

CI001184

Similarity Score: 0.55

CI001097

Similarity Score: 0.54

CI001161

Similarity Score: 0.54

CI001170

Similarity Score: 0.54

CI001188

Similarity Score: 0.54

CI001189

Similarity Score: 0.54

CI001154

Similarity Score: 0.52

CI001186

Similarity Score: 0.52

CI001201

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.