Compound information
- Natural Products
- ZC1039645
- Molecular Formula
- C19H22N4O2S
- Molecular Weight
- 370.146346944 g/mol
- Structure
-
- IUPAC Name
- N-[(1R)-1-benzyl-2-oxo-2-(3-pyridylamino)ethyl]thiomorpholine-4-carboxamide
- InChI
- InChI=1S/C19H22N4O2S/c24-18(21-16-7-4-8-20-14-16)17(13-15-5-2-1-3-6-15)22-19(25)23-9-11-26-12-10-23/h1-8,14,17H,9-13H2,(H,21,24)(H,22,25)/t17-/m1/s1
- InChI Key
- WDVQPMOGCCSYBG-QGZVFWFLSA-N
- SMILES
- O=C(Nc1cccnc1)[C@@H](Cc1ccccc1)NC(=O)N1CCSCC1
- Source
- ZINC000071334235
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 74.33 Å2 | LogP | 2.229 |
| LogS | -3.223 | LogD | 2.294 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.058 | Pgp substrate | 0.527 |
| HIA | 0.424 | F20 % | 0.711 |
| F30 % | 0.114 | Caco-2 | -5.143 |
| MDCK | -5.287 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.193 | PPB | 51.527 |
| VD | 0.722 | Fu | 0.873 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.007 | CYP1A2 substrate | 0.581 |
| CYP2A6 substrate | 0.615 | CYP2B6 substrate | 0.555 |
| CYP2C19 inhibitor | 0.509 | CYP2C19 substrate | 0.483 |
| CYP2C8 substrate | 0.687 | CYP2C9 inhibitor | 0.524 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.366 |
| CYP2D6 substrate | 0.762 | CYP2E1 substrate | 0.953 |
| CYP3A4 inhibitor | 0.401 | CYP3A4 substrate | 0.974 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.921 | CL | 6.259 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.066 | Hepatotoxicity | 0.647 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.305 |
| FDAMDD | 0.241 | Skin Sensitization | 0.991 |
| Carcinogenicity | 0.267 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.032 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.085 | IGC50 | 3.306 |
| LC50FM | 0.161 | LC50DM | -1.235 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.288 | NR-AR-LBD | 0.196 |
| NR-AhR | 0.28 | NR-Aromatase | 0.038 |
| NR-ER | 0.38 | NR-ER-LBD | 0.318 |
| NR-PPAR-gamma | 0.236 | SR-ARE | 0.388 |
| SR-ATAD5 | 0.469 | SR-HSE | 0.116 |
| SR-MMP | 0.047 | SR-p53 | 0.143 |
Similar covalent drugs
No similar covalent drugs found for this compound.