Compound information
- Natural Products
- ZC2058329
- Molecular Formula
- C20H22BrN3O5S
- Molecular Weight
- 495.046353904 g/mol
- Structure
-
- IUPAC Name
- ethyl 4-[4-[(4-bromophenyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
- InChI
- InChI=1S/C20H22BrN3O5S/c1-2-29-20(26)23-11-13-24(14-12-23)30(27,28)18-9-3-15(4-10-18)19(25)22-17-7-5-16(21)6-8-17/h3-10H,2,11-14H2,1H3,(H,22,25)
- InChI Key
- UFWKSQVAIQHPKU-UHFFFAOYSA-N
- SMILES
- CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(Br)cc3)cc2)CC1
- Source
- ZINC000011853064
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
Property | Value | Property | Value |
---|---|---|---|
Heavy Atom Count | 30 | Ring Count | 3 |
Heteroatom Count | 10 | Rotatable Bond Count | 5 |
Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
Topological Polar Surface Area | 96.02 Å2 | LogP | 3.38 |
LogS | -5.489 | LogD | 3.304 |
Absorption
Property | Value | Property | Value |
---|---|---|---|
Pgp inhibitor | 0.047 | Pgp substrate | 0.107 |
HIA | 0.976 | F20 % | 0.992 |
F30 % | 0.928 | Caco-2 | -4.508 |
MDCK | -5.002 |
Distribution
Property | Value | Property | Value |
---|---|---|---|
BBB Penetration | 0.089 | PPB | 94.084 |
VD | 0.634 | Fu | 1.569 |
Metabolism
Property | Value | Property | Value |
---|---|---|---|
CYP1A2 inhibitor | 0.085 | CYP1A2 substrate | 0.585 |
CYP2A6 substrate | 0.495 | CYP2B6 substrate | 0.593 |
CYP2C19 inhibitor | 0.544 | CYP2C19 substrate | 0.838 |
CYP2C8 substrate | 0.808 | CYP2C9 inhibitor | 0.964 |
CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.08 |
CYP2D6 substrate | 0.843 | CYP2E1 substrate | 0.709 |
CYP3A4 inhibitor | 0.063 | CYP3A4 substrate | 1.0 |
Excretion
Property | Value | Property | Value |
---|---|---|---|
T1/2 | 0.27 | CL | 2.103 |
Toxicity
Property | Value | Property | Value |
---|---|---|---|
hERG Blockers | 0.569 | Hepatotoxicity | 0.84 |
Mutagenicity | 0.051 | Rat Oral Acute Toxicity | 0.215 |
FDAMDD | 0.325 | Skin Sensitization | 0.036 |
Carcinogenicity | 0.802 | Eye Corrosion | 0.001 |
Eye Irritation | 0.001 | Respiratory Toxicity | 0.017 |
Environmental Toxicity
Property | Value | Property | Value |
---|---|---|---|
Bioconcentration Factors | 0.94 | IGC50 | 3.979 |
LC50FM | -0.699 | LC50DM | 1.086 |
Tox21 Pathway
Property | Value | Property | Value |
---|---|---|---|
NR-AR | 0.155 | NR-AR-LBD | 0.432 |
NR-AhR | 0.626 | NR-Aromatase | 0.212 |
NR-ER | 0.53 | NR-ER-LBD | 0.509 |
NR-PPAR-gamma | 0.225 | SR-ARE | 0.802 |
SR-ATAD5 | 0.384 | SR-HSE | 0.142 |
SR-MMP | 0.415 | SR-p53 | 0.13 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.