Compound information
- Natural Products
- ZC3004079
- Molecular Formula
- C24H27N3O2
- Molecular Weight
- 389.210327104 g/mol
- Structure
-
- IUPAC Name
- 4-[(4-methoxyphenyl)methyl]-N-(1-naphthyl)-1,4-diazepane-1-carboxamide
- InChI
- InChI=1S/C24H27N3O2/c1-29-21-12-10-19(11-13-21)18-26-14-5-15-27(17-16-26)24(28)25-23-9-4-7-20-6-2-3-8-22(20)23/h2-4,6-13H,5,14-18H2,1H3,(H,25,28)
- InChI Key
- YCXFMXAJONTKCY-UHFFFAOYSA-N
- SMILES
- COc1ccc(CN2CCCN(C(=O)Nc3cccc4ccccc34)CC2)cc1
- Source
- ZINC000012798177
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 29 | Ring Count | 4 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 44.81 Å2 | LogP | 4.049 |
| LogS | -4.835 | LogD | 3.976 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.853 | Pgp substrate | 0.342 |
| HIA | 0.967 | F20 % | 0.939 |
| F30 % | 0.329 | Caco-2 | -4.652 |
| MDCK | -4.911 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.543 | PPB | 97.077 |
| VD | 2.186 | Fu | 1.413 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.294 | CYP1A2 substrate | 0.77 |
| CYP2A6 substrate | 0.686 | CYP2B6 substrate | 0.703 |
| CYP2C19 inhibitor | 0.604 | CYP2C19 substrate | 0.75 |
| CYP2C8 substrate | 0.859 | CYP2C9 inhibitor | 0.455 |
| CYP2C9 substrate | 0.938 | CYP2D6 inhibitor | 0.976 |
| CYP2D6 substrate | 1.0 | CYP2E1 substrate | 0.721 |
| CYP3A4 inhibitor | 0.684 | CYP3A4 substrate | 0.981 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.316 | CL | 9.567 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.996 | Hepatotoxicity | 0.387 |
| Mutagenicity | 0.113 | Rat Oral Acute Toxicity | 0.633 |
| FDAMDD | 0.306 | Skin Sensitization | 0.991 |
| Carcinogenicity | 0.012 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.957 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.599 | IGC50 | 4.613 |
| LC50FM | 1.978 | LC50DM | -2.286 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.416 | NR-AR-LBD | 0.23 |
| NR-AhR | 0.777 | NR-Aromatase | 0.037 |
| NR-ER | 0.42 | NR-ER-LBD | 0.396 |
| NR-PPAR-gamma | 0.267 | SR-ARE | 0.899 |
| SR-ATAD5 | 0.548 | SR-HSE | 0.144 |
| SR-MMP | 0.167 | SR-p53 | 0.412 |
Similar covalent drugs
No similar covalent drugs found for this compound.