Compound information
- Natural Products
- ZC718389
- Molecular Formula
- C21H30N4O4S
- Molecular Weight
- 434.19877644 g/mol
- Structure
-
- IUPAC Name
- (2S)-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
- InChI
- InChI=1S/C21H30N4O4S/c1-16(23-12-14-24(15-13-23)21(27)17-4-5-17)20(26)22-18-6-8-19(9-7-18)30(28,29)25-10-2-3-11-25/h6-9,16-17H,2-5,10-15H2,1H3,(H,22,26)/t16-/m0/s1
- InChI Key
- GQQBONDFOFRLKQ-INIZCTEOSA-N
- SMILES
- C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(C(=O)C2CC2)CC1
- Source
- ZINC000035286804
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 30 | Ring Count | 4 |
| Heteroatom Count | 9 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 90.03 Å2 | LogP | 1.358 |
| LogS | -3.072 | LogD | 1.792 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.012 | Pgp substrate | 0.99 |
| HIA | 0.97 | F20 % | 0.99 |
| F30 % | 0.809 | Caco-2 | -4.998 |
| MDCK | -5.299 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.134 | PPB | 86.694 |
| VD | 0.969 | Fu | 0.486 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.469 |
| CYP2A6 substrate | 0.579 | CYP2B6 substrate | 0.716 |
| CYP2C19 inhibitor | 0.327 | CYP2C19 substrate | 0.825 |
| CYP2C8 substrate | 0.648 | CYP2C9 inhibitor | 0.094 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.032 |
| CYP2D6 substrate | 0.94 | CYP2E1 substrate | 0.21 |
| CYP3A4 inhibitor | 0.049 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.199 | CL | 5.451 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.048 | Hepatotoxicity | 0.452 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.298 |
| FDAMDD | 0.555 | Skin Sensitization | 0.119 |
| Carcinogenicity | 0.264 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.334 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.097 | IGC50 | 2.767 |
| LC50FM | -18.757 | LC50DM | -2.908 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.285 | NR-AR-LBD | 0.352 |
| NR-AhR | 0.086 | NR-Aromatase | 0.091 |
| NR-ER | 0.185 | NR-ER-LBD | 0.392 |
| NR-PPAR-gamma | 0.125 | SR-ARE | 0.338 |
| SR-ATAD5 | 0.305 | SR-HSE | 0.086 |
| SR-MMP | 0.012 | SR-p53 | 0.101 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.