Compound information
- Natural Products
- ZC1856850
- Molecular Formula
- C19H23ClN6O
- Molecular Weight
- 386.162187036 g/mol
- Structure
-
- IUPAC Name
- N-(2-chlorophenyl)-4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
- InChI
- InChI=1S/C19H23ClN6O/c20-15-5-1-2-6-16(15)23-19(27)26-11-9-25(10-12-26)18-13-17(21-14-22-18)24-7-3-4-8-24/h1-2,5-6,13-14H,3-4,7-12H2,(H,23,27)
- InChI Key
- NPBFTFLWFUTCBY-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1Cl)N1CCN(c2cc(N3CCCC3)ncn2)CC1
- Source
- ZINC000038528339
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 4 |
| Heteroatom Count | 8 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 64.6 Å2 | LogP | 4.174 |
| LogS | -5.526 | LogD | 3.178 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.082 | Pgp substrate | 0.975 |
| HIA | 0.965 | F20 % | 0.988 |
| F30 % | 0.972 | Caco-2 | -4.701 |
| MDCK | -4.993 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.16 | PPB | 95.786 |
| VD | 0.548 | Fu | 1.549 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.665 | CYP1A2 substrate | 0.606 |
| CYP2A6 substrate | 0.293 | CYP2B6 substrate | 0.618 |
| CYP2C19 inhibitor | 0.67 | CYP2C19 substrate | 0.73 |
| CYP2C8 substrate | 0.704 | CYP2C9 inhibitor | 0.296 |
| CYP2C9 substrate | 0.708 | CYP2D6 inhibitor | 0.06 |
| CYP2D6 substrate | 0.995 | CYP2E1 substrate | 0.643 |
| CYP3A4 inhibitor | 0.105 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.692 | CL | 2.888 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.805 | Hepatotoxicity | 0.924 |
| Mutagenicity | 0.041 | Rat Oral Acute Toxicity | 0.539 |
| FDAMDD | 0.599 | Skin Sensitization | 0.086 |
| Carcinogenicity | 0.658 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.004 | Respiratory Toxicity | 0.923 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.312 | IGC50 | 3.434 |
| LC50FM | -10.993 | LC50DM | -6.522 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.723 | NR-AR-LBD | 0.25 |
| NR-AhR | 0.74 | NR-Aromatase | 0.032 |
| NR-ER | 0.614 | NR-ER-LBD | 0.344 |
| NR-PPAR-gamma | 0.313 | SR-ARE | 0.892 |
| SR-ATAD5 | 0.769 | SR-HSE | 0.106 |
| SR-MMP | 0.109 | SR-p53 | 0.748 |
Similar covalent drugs
No similar covalent drugs found for this compound.