Compound information
- Natural Products
- ZC977501
- Molecular Formula
- C17H20N6O2
- Molecular Weight
- 340.16477388 g/mol
- Structure
-
- IUPAC Name
- N1,N4-bis(4-pyridyl)-1,4-diazepane-1,4-dicarboxamide
- InChI
- InChI=1S/C17H20N6O2/c24-16(20-14-2-6-18-7-3-14)22-10-1-11-23(13-12-22)17(25)21-15-4-8-19-9-5-15/h2-9H,1,10-13H2,(H,18,20,24)(H,19,21,25)
- InChI Key
- ISXKNVPZRXBGHU-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccncc1)N1CCCN(C(=O)Nc2ccncc2)CC1
- Source
- ZINC000058017297
Warheads
- Urea carbonyl
-
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 90.46 Å2 | LogP | 0.595 |
| LogS | -2.588 | LogD | 1.129 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.053 | Pgp substrate | 0.794 |
| HIA | 0.791 | F20 % | 0.958 |
| F30 % | 0.271 | Caco-2 | -5.107 |
| MDCK | -5.813 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.147 | PPB | 62.952 |
| VD | 0.72 | Fu | 0.471 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.585 | CYP1A2 substrate | 0.636 |
| CYP2A6 substrate | 0.571 | CYP2B6 substrate | 0.676 |
| CYP2C19 inhibitor | 0.8 | CYP2C19 substrate | 0.715 |
| CYP2C8 substrate | 0.704 | CYP2C9 inhibitor | 0.927 |
| CYP2C9 substrate | 0.963 | CYP2D6 inhibitor | 0.402 |
| CYP2D6 substrate | 0.987 | CYP2E1 substrate | 0.944 |
| CYP3A4 inhibitor | 0.784 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.907 | CL | 4.886 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.665 | Hepatotoxicity | 0.59 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.643 |
| FDAMDD | 0.624 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.583 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.937 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.336 | IGC50 | 2.395 |
| LC50FM | -6.249 | LC50DM | -7.366 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.282 | NR-AR-LBD | 0.191 |
| NR-AhR | 0.855 | NR-Aromatase | 0.072 |
| NR-ER | 0.573 | NR-ER-LBD | 0.319 |
| NR-PPAR-gamma | 0.257 | SR-ARE | 0.874 |
| SR-ATAD5 | 0.646 | SR-HSE | 0.233 |
| SR-MMP | 0.235 | SR-p53 | 0.587 |
Similar covalent drugs
No similar covalent drugs found for this compound.