Compound information
- Natural Products
- ZC2759335
- Molecular Formula
- C24H26N4O4
- Molecular Weight
- 434.195405312 g/mol
- Structure
-
- IUPAC Name
- 1-[(4-methoxyphenyl)methyl]-3-[3-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]urea
- InChI
- InChI=1S/C24H26N4O4/c1-31-21-10-6-17(7-11-21)15-25-23(29)27-19-4-3-5-20(14-19)28-24(30)26-16-18-8-12-22(32-2)13-9-18/h3-14H,15-16H2,1-2H3,(H2,25,27,29)(H2,26,28,30)
- InChI Key
- OREVQXHCLJXQNI-UHFFFAOYSA-N
- SMILES
- COc1ccc(CNC(=O)Nc2cccc(NC(=O)NCc3ccc(OC)cc3)c2)cc1
- Source
- ZINC000001051828
Warheads
- Urea carbonyl
-
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 32 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 8 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 4 |
| Topological Polar Surface Area | 100.72 Å2 | LogP | 3.726 |
| LogS | -6.298 | LogD | 3.712 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.625 | Pgp substrate | 0.98 |
| HIA | 0.949 | F20 % | 0.994 |
| F30 % | 0.006 | Caco-2 | -4.834 |
| MDCK | -5.352 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.037 | PPB | 99.377 |
| VD | 0.758 | Fu | 1.908 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.896 | CYP1A2 substrate | 0.713 |
| CYP2A6 substrate | 0.46 | CYP2B6 substrate | 0.607 |
| CYP2C19 inhibitor | 0.909 | CYP2C19 substrate | 0.945 |
| CYP2C8 substrate | 0.957 | CYP2C9 inhibitor | 0.839 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.767 |
| CYP2D6 substrate | 0.988 | CYP2E1 substrate | 0.621 |
| CYP3A4 inhibitor | 0.975 | CYP3A4 substrate | 0.923 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.475 | CL | 9.151 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.027 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.084 | Rat Oral Acute Toxicity | 0.013 |
| FDAMDD | 0.847 | Skin Sensitization | 1.0 |
| Carcinogenicity | 0.746 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.011 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.709 | IGC50 | 4.66 |
| LC50FM | 3.774 | LC50DM | 2.111 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.282 | NR-AR-LBD | 0.235 |
| NR-AhR | 0.706 | NR-Aromatase | 0.025 |
| NR-ER | 0.647 | NR-ER-LBD | 0.288 |
| NR-PPAR-gamma | 0.295 | SR-ARE | 0.813 |
| SR-ATAD5 | 0.513 | SR-HSE | 0.042 |
| SR-MMP | 0.712 | SR-p53 | 0.217 |
Similar covalent drugs
No similar covalent drugs found for this compound.