Compound information

Natural Products
ZC685339
Molecular Formula
C21H27N3O5S
Molecular Weight
433.167141964 g/mol
Structure
IUPAC Name
1-[4-[4-(4-acetylphenyl)sulfonylpiperazine-1-carbonyl]-1-piperidyl]prop-2-en-1-one
InChI
InChI=1S/C21H27N3O5S/c1-3-20(26)22-10-8-18(9-11-22)21(27)23-12-14-24(15-13-23)30(28,29)19-6-4-17(5-7-19)16(2)25/h3-7,18H,1,8-15H2,2H3
InChI Key
IBVRWIWOWSZNRW-UHFFFAOYSA-N
SMILES
C=CC(=O)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc(C(C)=O)cc3)CC2)CC1
Source
ZINC001875369324

Warheads

Acrylamide


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 30 Ring Count 3
Heteroatom Count 9 Rotatable Bond Count 5
Hydrogen Bond Acceptor Count 5 Hydrogen Bond Donor Count 0
Topological Polar Surface Area 95.07 Å2 LogP 0.538
LogS -2.853 LogD 1.188


Absorption

Property Value Property Value
Pgp inhibitor 0.027 Pgp substrate 0.99
HIA 0.966 F20 % 0.991
F30 % 0.021 Caco-2 -4.495
MDCK -4.899


Distribution

Property Value Property Value
BBB Penetration 0.842 PPB 74.592
VD 0.278 Fu 1.045


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.001 CYP1A2 substrate 0.328
CYP2A6 substrate 0.338 CYP2B6 substrate 0.556
CYP2C19 inhibitor 0.211 CYP2C19 substrate 0.66
CYP2C8 substrate 0.579 CYP2C9 inhibitor 0.233
CYP2C9 substrate 0.754 CYP2D6 inhibitor 0.007
CYP2D6 substrate 0.696 CYP2E1 substrate 0.369
CYP3A4 inhibitor 0.049 CYP3A4 substrate 0.993


Excretion

Property Value Property Value
T1/2 0.24 CL 2.359


Toxicity

Property Value Property Value
hERG Blockers 0.083 Hepatotoxicity 0.94
Mutagenicity 0.334 Rat Oral Acute Toxicity 0.431
FDAMDD 0.568 Skin Sensitization 0.123
Carcinogenicity 0.05 Eye Corrosion 0.005
Eye Irritation 0.39 Respiratory Toxicity 0.013


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.521 IGC50 2.716
LC50FM -16.961 LC50DM 1.322


Tox21 Pathway

Property Value Property Value
NR-AR 0.143 NR-AR-LBD 0.487
NR-AhR 0.018 NR-Aromatase 0.015
NR-ER 0.282 NR-ER-LBD 0.503
NR-PPAR-gamma 0.277 SR-ARE 0.797
SR-ATAD5 0.366 SR-HSE 0.128
SR-MMP 0.011 SR-p53 0.08


Similar covalent inhibitors

CI001102

Similarity Score: 0.59

CI001103

Similarity Score: 0.57

CI001175

Similarity Score: 0.53



Similar covalent drugs

No similar covalent drugs found for this compound.