Compound information
- Natural Products
- ZC2796098
- Molecular Formula
- C24H22N8O2
- Molecular Weight
- 454.186571944 g/mol
- Structure
-
- IUPAC Name
- 1-(1H-benzimidazol-2-yl)-3-[[3-[(1H-benzimidazol-2-ylcarbamoylamino)methyl]phenyl]methyl]urea
- InChI
- InChI=1S/C24H22N8O2/c33-23(31-21-27-17-8-1-2-9-18(17)28-21)25-13-15-6-5-7-16(12-15)14-26-24(34)32-22-29-19-10-3-4-11-20(19)30-22/h1-12H,13-14H2,(H3,25,27,28,31,33)(H3,26,29,30,32,34)
- InChI Key
- DKVWNLQGGGSWOT-UHFFFAOYSA-N
- SMILES
- O=C(NCc1cccc(CNC(=O)Nc2nc3ccccc3[nH]2)c1)Nc1nc2ccccc2[nH]1
- Source
- ZINC000009631522
Warheads
- Urea carbonyl
-
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 34 | Ring Count | 5 |
| Heteroatom Count | 10 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 6 |
| Topological Polar Surface Area | 139.62 Å2 | LogP | 3.219 |
| LogS | -6.401 | LogD | 3.527 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.739 | Pgp substrate | 0.019 |
| HIA | 0.0 | F20 % | 0.024 |
| F30 % | 0.0 | Caco-2 | -5.162 |
| MDCK | -5.536 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.131 | PPB | 98.036 |
| VD | 1.368 | Fu | 1.941 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.853 | CYP1A2 substrate | 0.858 |
| CYP2A6 substrate | 0.356 | CYP2B6 substrate | 0.556 |
| CYP2C19 inhibitor | 0.954 | CYP2C19 substrate | 0.911 |
| CYP2C8 substrate | 0.891 | CYP2C9 inhibitor | 0.78 |
| CYP2C9 substrate | 0.996 | CYP2D6 inhibitor | 0.772 |
| CYP2D6 substrate | 0.63 | CYP2E1 substrate | 0.659 |
| CYP3A4 inhibitor | 0.935 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.866 | CL | 3.937 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.092 | Hepatotoxicity | 0.974 |
| Mutagenicity | 0.318 | Rat Oral Acute Toxicity | 0.004 |
| FDAMDD | 0.917 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.363 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.175 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.86 | IGC50 | 3.796 |
| LC50FM | -2.568 | LC50DM | -2.344 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.361 | NR-AR-LBD | 0.414 |
| NR-AhR | 0.996 | NR-Aromatase | 0.027 |
| NR-ER | 0.71 | NR-ER-LBD | 0.286 |
| NR-PPAR-gamma | 0.356 | SR-ARE | 0.88 |
| SR-ATAD5 | 0.69 | SR-HSE | 0.025 |
| SR-MMP | 0.818 | SR-p53 | 0.838 |
Similar covalent drugs
No similar covalent drugs found for this compound.