Compound information
- Natural Products
- ZC1789691
- Molecular Formula
- C19H22N4O2
- Molecular Weight
- 338.174275944 g/mol
- Structure
-
- IUPAC Name
- N1,N4-diphenyl-1,4-diazepane-1,4-dicarboxamide
- InChI
- InChI=1S/C19H22N4O2/c24-18(20-16-8-3-1-4-9-16)22-12-7-13-23(15-14-22)19(25)21-17-10-5-2-6-11-17/h1-6,8-11H,7,12-15H2,(H,20,24)(H,21,25)
- InChI Key
- FQSCVPIVGWUSIQ-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1)N1CCCN(C(=O)Nc2ccccc2)CC1
- Source
- ZINC000002561530
Warheads
- Urea carbonyl
-
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 64.68 Å2 | LogP | 2.771 |
| LogS | -4.026 | LogD | 2.938 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.095 | Pgp substrate | 0.889 |
| HIA | 0.929 | F20 % | 0.96 |
| F30 % | 0.139 | Caco-2 | -4.933 |
| MDCK | -5.692 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.056 | PPB | 92.294 |
| VD | 0.758 | Fu | 1.547 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.249 | CYP1A2 substrate | 0.615 |
| CYP2A6 substrate | 0.661 | CYP2B6 substrate | 0.6 |
| CYP2C19 inhibitor | 0.9 | CYP2C19 substrate | 0.699 |
| CYP2C8 substrate | 0.692 | CYP2C9 inhibitor | 0.692 |
| CYP2C9 substrate | 0.944 | CYP2D6 inhibitor | 0.161 |
| CYP2D6 substrate | 0.973 | CYP2E1 substrate | 0.916 |
| CYP3A4 inhibitor | 0.065 | CYP3A4 substrate | 0.989 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.931 | CL | 3.531 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.904 | Hepatotoxicity | 0.53 |
| Mutagenicity | 0.019 | Rat Oral Acute Toxicity | 0.114 |
| FDAMDD | 0.13 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.346 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.027 | Respiratory Toxicity | 0.48 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.058 | IGC50 | 3.223 |
| LC50FM | 1.342 | LC50DM | -4.704 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.389 | NR-AR-LBD | 0.169 |
| NR-AhR | 0.911 | NR-Aromatase | 0.035 |
| NR-ER | 0.636 | NR-ER-LBD | 0.359 |
| NR-PPAR-gamma | 0.24 | SR-ARE | 0.89 |
| SR-ATAD5 | 0.553 | SR-HSE | 0.178 |
| SR-MMP | 0.708 | SR-p53 | 0.338 |
Similar covalent drugs
No similar covalent drugs found for this compound.