Compound information
- Natural Products
- ZC2012434
- Molecular Formula
- C23H26N4O3
- Molecular Weight
- 406.200490692 g/mol
- Structure
-
- IUPAC Name
- N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-4-(3-pyridylmethyl)piperidine-1-carboxamide
- InChI
- InChI=1S/C23H26N4O3/c28-21-7-8-22(29)27(21)16-18-3-5-20(6-4-18)25-23(30)26-12-9-17(10-13-26)14-19-2-1-11-24-15-19/h1-6,11,15,17H,7-10,12-14,16H2,(H,25,30)
- InChI Key
- OUQFZJSSBNPPQH-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(CN2C(=O)CCC2=O)cc1)N1CCC(Cc2cccnc2)CC1
- Source
- ZINC000095458194
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 30 | Ring Count | 4 |
| Heteroatom Count | 7 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 82.61 Å2 | LogP | 2.459 |
| LogS | -3.822 | LogD | 1.638 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.661 | Pgp substrate | 0.995 |
| HIA | 0.927 | F20 % | 0.101 |
| F30 % | 0.025 | Caco-2 | -5.217 |
| MDCK | -5.842 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.143 | PPB | 41.095 |
| VD | 0.717 | Fu | 0.624 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.01 | CYP1A2 substrate | 0.537 |
| CYP2A6 substrate | 0.415 | CYP2B6 substrate | 0.576 |
| CYP2C19 inhibitor | 0.409 | CYP2C19 substrate | 0.601 |
| CYP2C8 substrate | 0.8 | CYP2C9 inhibitor | 0.402 |
| CYP2C9 substrate | 0.094 | CYP2D6 inhibitor | 0.114 |
| CYP2D6 substrate | 0.627 | CYP2E1 substrate | 0.298 |
| CYP3A4 inhibitor | 0.895 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.627 | CL | 7.761 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.329 | Hepatotoxicity | 0.601 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.029 |
| FDAMDD | 0.597 | Skin Sensitization | 0.992 |
| Carcinogenicity | 0.144 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.012 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.599 | IGC50 | 2.658 |
| LC50FM | -16.839 | LC50DM | -3.361 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.35 | NR-AR-LBD | 0.191 |
| NR-AhR | 0.619 | NR-Aromatase | 0.046 |
| NR-ER | 0.449 | NR-ER-LBD | 0.313 |
| NR-PPAR-gamma | 0.332 | SR-ARE | 0.774 |
| SR-ATAD5 | 0.475 | SR-HSE | 0.372 |
| SR-MMP | 0.034 | SR-p53 | 0.478 |
Similar covalent drugs
No similar covalent drugs found for this compound.