Compound information
- Natural Products
- ZC1972490
- Molecular Formula
- C21H26N4O4
- Molecular Weight
- 398.195405312 g/mol
- Structure
-
- IUPAC Name
- N1,N4-bis(4-methoxyphenyl)-1,4-diazepane-1,4-dicarboxamide
- InChI
- InChI=1S/C21H26N4O4/c1-28-18-8-4-16(5-9-18)22-20(26)24-12-3-13-25(15-14-24)21(27)23-17-6-10-19(29-2)11-7-17/h4-11H,3,12-15H2,1-2H3,(H,22,26)(H,23,27)
- InChI Key
- IVCBNVDXXDXMLM-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)N2CCCN(C(=O)Nc3ccc(OC)cc3)CC2)cc1
- Source
- ZINC000023233754
Warheads
- Urea carbonyl
-
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 29 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 83.14 Å2 | LogP | 3.015 |
| LogS | -4.959 | LogD | 2.902 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.132 | Pgp substrate | 0.984 |
| HIA | 0.951 | F20 % | 0.922 |
| F30 % | 0.086 | Caco-2 | -4.966 |
| MDCK | -5.352 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.012 | PPB | 85.876 |
| VD | 0.933 | Fu | 1.548 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.007 | CYP1A2 substrate | 0.622 |
| CYP2A6 substrate | 0.501 | CYP2B6 substrate | 0.588 |
| CYP2C19 inhibitor | 0.568 | CYP2C19 substrate | 0.767 |
| CYP2C8 substrate | 0.847 | CYP2C9 inhibitor | 0.507 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.061 |
| CYP2D6 substrate | 0.991 | CYP2E1 substrate | 0.907 |
| CYP3A4 inhibitor | 0.613 | CYP3A4 substrate | 0.992 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.727 | CL | 8.95 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.914 | Hepatotoxicity | 0.97 |
| Mutagenicity | 0.032 | Rat Oral Acute Toxicity | 0.062 |
| FDAMDD | 0.461 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.921 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.379 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.456 | IGC50 | 3.29 |
| LC50FM | -6.468 | LC50DM | -6.996 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.578 | NR-AR-LBD | 0.218 |
| NR-AhR | 0.862 | NR-Aromatase | 0.064 |
| NR-ER | 0.698 | NR-ER-LBD | 0.422 |
| NR-PPAR-gamma | 0.282 | SR-ARE | 0.902 |
| SR-ATAD5 | 0.742 | SR-HSE | 0.108 |
| SR-MMP | 0.736 | SR-p53 | 0.736 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.