Compound information
- Natural Products
- ZC2942245
- Molecular Formula
- C19H20Cl2N4O2
- Molecular Weight
- 406.09633124 g/mol
- Structure
-
- IUPAC Name
- N1,N4-bis(4-chlorophenyl)-1,4-diazepane-1,4-dicarboxamide
- InChI
- InChI=1S/C19H20Cl2N4O2/c20-14-2-6-16(7-3-14)22-18(26)24-10-1-11-25(13-12-24)19(27)23-17-8-4-15(21)5-9-17/h2-9H,1,10-13H2,(H,22,26)(H,23,27)
- InChI Key
- TYHIWMMPSBFXJM-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(Cl)cc1)N1CCCN(C(=O)Nc2ccc(Cl)cc2)CC1
- Source
- ZINC000002561533
Warheads
- Urea carbonyl
-
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 64.68 Å2 | LogP | 4.187 |
| LogS | -5.579 | LogD | 3.438 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.977 | Pgp substrate | 0.946 |
| HIA | 0.954 | F20 % | 0.979 |
| F30 % | 0.554 | Caco-2 | -4.974 |
| MDCK | -5.447 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.007 | PPB | 98.351 |
| VD | 0.78 | Fu | 1.845 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.236 | CYP1A2 substrate | 0.7 |
| CYP2A6 substrate | 0.572 | CYP2B6 substrate | 0.563 |
| CYP2C19 inhibitor | 0.832 | CYP2C19 substrate | 0.835 |
| CYP2C8 substrate | 0.921 | CYP2C9 inhibitor | 0.516 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.323 |
| CYP2D6 substrate | 0.993 | CYP2E1 substrate | 0.905 |
| CYP3A4 inhibitor | 0.354 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.7 | CL | 2.595 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.941 | Hepatotoxicity | 0.996 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.09 |
| FDAMDD | 0.518 | Skin Sensitization | 0.976 |
| Carcinogenicity | 0.627 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.151 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.652 | IGC50 | 4.128 |
| LC50FM | -3.663 | LC50DM | -3.989 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.375 | NR-AR-LBD | 0.207 |
| NR-AhR | 0.94 | NR-Aromatase | 0.152 |
| NR-ER | 0.588 | NR-ER-LBD | 0.413 |
| NR-PPAR-gamma | 0.379 | SR-ARE | 0.903 |
| SR-ATAD5 | 0.587 | SR-HSE | 0.175 |
| SR-MMP | 0.964 | SR-p53 | 0.808 |
Similar covalent drugs
No similar covalent drugs found for this compound.