Compound information
- Natural Products
- ZC2874708
- Molecular Formula
- C22H20N4O2
- Molecular Weight
- 372.15862588 g/mol
- Structure
-
- IUPAC Name
- 1-[2-(1H-indol-3-yl)ethyl]-3-(6-phenoxy-2-pyridyl)urea
- InChI
- InChI=1S/C22H20N4O2/c27-22(23-14-13-16-15-24-19-10-5-4-9-18(16)19)26-20-11-6-12-21(25-20)28-17-7-2-1-3-8-17/h1-12,15,24H,13-14H2,(H2,23,25,26,27)
- InChI Key
- ZXLCGXBGSGYNLO-UHFFFAOYSA-N
- SMILES
- O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(Oc2ccccc2)n1
- Source
- ZINC001675082394
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 4 |
| Heteroatom Count | 6 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 79.04 Å2 | LogP | 4.393 |
| LogS | -5.789 | LogD | 3.966 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.08 | Pgp substrate | 0.067 |
| HIA | 0.911 | F20 % | 0.902 |
| F30 % | 0.073 | Caco-2 | -4.965 |
| MDCK | -5.751 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.132 | PPB | 96.417 |
| VD | 0.782 | Fu | 2.037 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.867 |
| CYP2A6 substrate | 0.461 | CYP2B6 substrate | 0.744 |
| CYP2C19 inhibitor | 0.986 | CYP2C19 substrate | 0.776 |
| CYP2C8 substrate | 0.744 | CYP2C9 inhibitor | 0.879 |
| CYP2C9 substrate | 0.149 | CYP2D6 inhibitor | 0.913 |
| CYP2D6 substrate | 0.945 | CYP2E1 substrate | 0.569 |
| CYP3A4 inhibitor | 0.882 | CYP3A4 substrate | 0.995 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.649 | CL | 5.147 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.438 | Hepatotoxicity | 0.867 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.058 |
| FDAMDD | 0.829 | Skin Sensitization | 0.97 |
| Carcinogenicity | 0.014 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.788 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.592 | IGC50 | 4.283 |
| LC50FM | 4.346 | LC50DM | 5.128 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.349 | NR-AR-LBD | 0.227 |
| NR-AhR | 0.976 | NR-Aromatase | 0.262 |
| NR-ER | 0.825 | NR-ER-LBD | 0.362 |
| NR-PPAR-gamma | 0.549 | SR-ARE | 0.852 |
| SR-ATAD5 | 0.608 | SR-HSE | 0.12 |
| SR-MMP | 0.771 | SR-p53 | 0.685 |
Similar covalent drugs
No similar covalent drugs found for this compound.