Compound information
- Natural Products
- ZC2920450
- Molecular Formula
- C25H27N5O2
- Molecular Weight
- 429.216475104 g/mol
- Structure
-
- IUPAC Name
- N-[3-(phenylcarbamoylamino)phenyl]-4-(p-tolyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C25H27N5O2/c1-19-10-12-23(13-11-19)29-14-16-30(17-15-29)25(32)28-22-9-5-8-21(18-22)27-24(31)26-20-6-3-2-4-7-20/h2-13,18H,14-17H2,1H3,(H,28,32)(H2,26,27,31)
- InChI Key
- RRWKBYHREKTKGU-UHFFFAOYSA-N
- SMILES
- Cc1ccc(N2CCN(C(=O)Nc3cccc(NC(=O)Nc4ccccc4)c3)CC2)cc1
- Source
- ZINC000752468271
Warheads
- Urea carbonyl
-
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 32 | Ring Count | 4 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 76.71 Å2 | LogP | 4.424 |
| LogS | -6.224 | LogD | 4.399 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.992 | Pgp substrate | 0.959 |
| HIA | 0.965 | F20 % | 0.992 |
| F30 % | 0.528 | Caco-2 | -5.077 |
| MDCK | -5.109 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.002 | PPB | 98.734 |
| VD | 1.048 | Fu | 2.522 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.432 | CYP1A2 substrate | 0.64 |
| CYP2A6 substrate | 0.413 | CYP2B6 substrate | 0.473 |
| CYP2C19 inhibitor | 0.755 | CYP2C19 substrate | 0.83 |
| CYP2C8 substrate | 0.898 | CYP2C9 inhibitor | 0.68 |
| CYP2C9 substrate | 0.84 | CYP2D6 inhibitor | 0.733 |
| CYP2D6 substrate | 0.965 | CYP2E1 substrate | 0.446 |
| CYP3A4 inhibitor | 0.573 | CYP3A4 substrate | 0.984 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.859 | CL | 4.007 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.708 | Hepatotoxicity | 0.974 |
| Mutagenicity | 0.299 | Rat Oral Acute Toxicity | 0.144 |
| FDAMDD | 0.582 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.473 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.506 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.357 | IGC50 | 3.147 |
| LC50FM | -0.996 | LC50DM | -5.586 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.58 | NR-AR-LBD | 0.2 |
| NR-AhR | 0.949 | NR-Aromatase | 0.032 |
| NR-ER | 0.754 | NR-ER-LBD | 0.463 |
| NR-PPAR-gamma | 0.25 | SR-ARE | 0.931 |
| SR-ATAD5 | 0.666 | SR-HSE | 0.122 |
| SR-MMP | 0.944 | SR-p53 | 0.73 |
Similar covalent drugs
No similar covalent drugs found for this compound.