Compound information
- Natural Products
- ZC1370757
- Molecular Formula
- C17H20ClN5O
- Molecular Weight
- 345.13563794 g/mol
- Structure
-
- IUPAC Name
- N-(6-chloro-3-pyridyl)-4-(3-pyridylmethyl)-1,4-diazepane-1-carboxamide
- InChI
- InChI=1S/C17H20ClN5O/c18-16-5-4-15(12-20-16)21-17(24)23-8-2-7-22(9-10-23)13-14-3-1-6-19-11-14/h1,3-6,11-12H,2,7-10,13H2,(H,21,24)
- InChI Key
- VUCJVLJAKGLLDI-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(Cl)nc1)N1CCCN(Cc2cccnc2)CC1
- Source
- ZINC000095501108
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 61.36 Å2 | LogP | 1.567 |
| LogS | -2.08 | LogD | 1.848 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.087 | Pgp substrate | 0.49 |
| HIA | 0.96 | F20 % | 0.973 |
| F30 % | 0.934 | Caco-2 | -5.078 |
| MDCK | -5.062 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.749 | PPB | 65.536 |
| VD | 1.176 | Fu | 0.288 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.116 | CYP1A2 substrate | 0.772 |
| CYP2A6 substrate | 0.848 | CYP2B6 substrate | 0.787 |
| CYP2C19 inhibitor | 0.382 | CYP2C19 substrate | 0.818 |
| CYP2C8 substrate | 0.867 | CYP2C9 inhibitor | 0.726 |
| CYP2C9 substrate | 0.311 | CYP2D6 inhibitor | 0.849 |
| CYP2D6 substrate | 0.999 | CYP2E1 substrate | 0.694 |
| CYP3A4 inhibitor | 0.427 | CYP3A4 substrate | 0.992 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.69 | CL | 12.13 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.255 | Hepatotoxicity | 0.453 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.841 |
| FDAMDD | 0.656 | Skin Sensitization | 0.852 |
| Carcinogenicity | 0.04 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.827 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.571 | IGC50 | 2.577 |
| LC50FM | -3.191 | LC50DM | -3.762 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.274 | NR-AR-LBD | 0.216 |
| NR-AhR | 0.782 | NR-Aromatase | 0.037 |
| NR-ER | 0.356 | NR-ER-LBD | 0.307 |
| NR-PPAR-gamma | 0.143 | SR-ARE | 0.86 |
| SR-ATAD5 | 0.363 | SR-HSE | 0.214 |
| SR-MMP | 0.025 | SR-p53 | 0.101 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.