Compound information
- Natural Products
- ZC1036570
- Molecular Formula
- C19H22N4O2S
- Molecular Weight
- 370.146346944 g/mol
- Structure
-
- IUPAC Name
- N-[(1S)-1-benzyl-2-oxo-2-(4-pyridylamino)ethyl]thiomorpholine-4-carboxamide
- InChI
- InChI=1S/C19H22N4O2S/c24-18(21-16-6-8-20-9-7-16)17(14-15-4-2-1-3-5-15)22-19(25)23-10-12-26-13-11-23/h1-9,17H,10-14H2,(H,22,25)(H,20,21,24)/t17-/m0/s1
- InChI Key
- ULUWVLKOEXYUTP-KRWDZBQOSA-N
- SMILES
- O=C(Nc1ccncc1)[C@H](Cc1ccccc1)NC(=O)N1CCSCC1
- Source
- ZINC000049548447
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 | 2.062 |
| LogS | -3.415 | LogD | 2.248 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.024 | Pgp substrate | 0.766 |
| HIA | 0.566 | F20 % | 0.973 |
| F30 % | 0.083 | Caco-2 | -5.224 |
| MDCK | -5.276 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.229 | PPB | 86.246 |
| VD | 0.661 | Fu | 0.725 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.389 | CYP1A2 substrate | 0.619 |
| CYP2A6 substrate | 0.726 | CYP2B6 substrate | 0.621 |
| CYP2C19 inhibitor | 0.381 | CYP2C19 substrate | 0.872 |
| CYP2C8 substrate | 0.778 | CYP2C9 inhibitor | 0.146 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.071 |
| CYP2D6 substrate | 0.895 | CYP2E1 substrate | 0.898 |
| CYP3A4 inhibitor | 0.21 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.865 | CL | 4.783 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.074 | Hepatotoxicity | 0.832 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.392 |
| FDAMDD | 0.312 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.687 | Eye Corrosion | 0.007 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.147 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.331 | IGC50 | 3.261 |
| LC50FM | -0.241 | LC50DM | 0.057 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.276 | NR-AR-LBD | 0.177 |
| NR-AhR | 0.684 | NR-Aromatase | 0.517 |
| NR-ER | 0.538 | NR-ER-LBD | 0.309 |
| NR-PPAR-gamma | 0.287 | SR-ARE | 0.591 |
| SR-ATAD5 | 0.661 | SR-HSE | 0.316 |
| SR-MMP | 0.13 | SR-p53 | 0.597 |
Similar covalent drugs
No similar covalent drugs found for this compound.