Compound information
- Natural Products
- ZC2556838
- Molecular Formula
- C21H26N4O2
- Molecular Weight
- 366.205576072 g/mol
- Structure
-
- IUPAC Name
- N1,N4-bis(p-tolyl)-1,4-diazepane-1,4-dicarboxamide
- InChI
- InChI=1S/C21H26N4O2/c1-16-4-8-18(9-5-16)22-20(26)24-12-3-13-25(15-14-24)21(27)23-19-10-6-17(2)7-11-19/h4-11H,3,12-15H2,1-2H3,(H,22,26)(H,23,27)
- InChI Key
- SSJZIYFWKGKHNI-UHFFFAOYSA-N
- SMILES
- Cc1ccc(NC(=O)N2CCCN(C(=O)Nc3ccc(C)cc3)CC2)cc1
- Source
- ZINC000006922914
Warheads
- Urea carbonyl
-
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | 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 | 3.767 |
| LogS | -5.134 | LogD | 3.397 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.994 | Pgp substrate | 0.992 |
| HIA | 0.969 | F20 % | 0.983 |
| F30 % | 0.448 | Caco-2 | -4.893 |
| MDCK | -5.273 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.01 | PPB | 97.459 |
| VD | 0.847 | Fu | 1.572 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.011 | CYP1A2 substrate | 0.695 |
| CYP2A6 substrate | 0.582 | CYP2B6 substrate | 0.541 |
| CYP2C19 inhibitor | 0.766 | CYP2C19 substrate | 0.805 |
| CYP2C8 substrate | 0.911 | CYP2C9 inhibitor | 0.52 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.041 |
| CYP2D6 substrate | 0.996 | CYP2E1 substrate | 0.914 |
| CYP3A4 inhibitor | 0.654 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.756 | CL | 3.572 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.277 | Hepatotoxicity | 0.884 |
| Mutagenicity | 0.035 | Rat Oral Acute Toxicity | 0.055 |
| FDAMDD | 0.587 | Skin Sensitization | 0.993 |
| Carcinogenicity | 0.823 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.024 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.401 | IGC50 | 3.349 |
| LC50FM | -1.21 | LC50DM | -5.721 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.344 | NR-AR-LBD | 0.207 |
| NR-AhR | 0.943 | NR-Aromatase | 0.068 |
| NR-ER | 0.593 | NR-ER-LBD | 0.345 |
| NR-PPAR-gamma | 0.323 | SR-ARE | 0.898 |
| SR-ATAD5 | 0.549 | SR-HSE | 0.124 |
| SR-MMP | 0.921 | SR-p53 | 0.645 |
Similar covalent drugs
No similar covalent drugs found for this compound.