Compound information
- Natural Products
- ZC1240461
- Molecular Formula
- C17H20N4O2
- Molecular Weight
- 312.15862588 g/mol
- Structure
-
- IUPAC Name
- N-(6-methoxypyrimidin-4-yl)-2,4,5,6-tetrahydro-1H-3-benzazocine-3-carboxamide
- InChI
- InChI=1S/C17H20N4O2/c1-23-16-11-15(18-12-19-16)20-17(22)21-9-4-7-13-5-2-3-6-14(13)8-10-21/h2-3,5-6,11-12H,4,7-10H2,1H3,(H,18,19,20,22)
- InChI Key
- BQMHVOYONJXVTH-UHFFFAOYSA-N
- SMILES
- COc1cc(NC(=O)N2CCCc3ccccc3CC2)ncn1
- Source
- ZINC000333296923
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 67.35 Å2 | LogP | 3.134 |
| LogS | -3.623 | LogD | 2.856 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.819 | Pgp substrate | 0.637 |
| HIA | 0.967 | F20 % | 0.988 |
| F30 % | 0.807 | Caco-2 | -4.565 |
| MDCK | -5.041 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.628 | PPB | 98.391 |
| VD | 0.898 | Fu | 1.181 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.849 | CYP1A2 substrate | 0.73 |
| CYP2A6 substrate | 0.455 | CYP2B6 substrate | 0.71 |
| CYP2C19 inhibitor | 0.876 | CYP2C19 substrate | 0.779 |
| CYP2C8 substrate | 0.7 | CYP2C9 inhibitor | 0.098 |
| CYP2C9 substrate | 0.556 | CYP2D6 inhibitor | 0.056 |
| CYP2D6 substrate | 0.972 | CYP2E1 substrate | 0.708 |
| CYP3A4 inhibitor | 0.078 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.642 | CL | 6.986 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.948 | Hepatotoxicity | 0.948 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.08 |
| FDAMDD | 0.403 | Skin Sensitization | 0.354 |
| Carcinogenicity | 0.558 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.567 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.649 | IGC50 | 3.017 |
| LC50FM | -0.967 | LC50DM | 1.741 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.255 | NR-AR-LBD | 0.199 |
| NR-AhR | 0.852 | NR-Aromatase | 0.082 |
| NR-ER | 0.635 | NR-ER-LBD | 0.277 |
| NR-PPAR-gamma | 0.278 | SR-ARE | 0.714 |
| SR-ATAD5 | 0.641 | SR-HSE | 0.078 |
| SR-MMP | 0.088 | SR-p53 | 0.225 |
Similar covalent drugs
No similar covalent drugs found for this compound.