Compound information
- Natural Products
- ZC595589
- Molecular Formula
- C17H20N4O3S
- Molecular Weight
- 360.1256115 g/mol
- Structure
-
- IUPAC Name
- N-[(1S)-1-benzyl-2-oxo-2-(thiazol-2-ylamino)ethyl]morpholine-4-carboxamide
- InChI
- InChI=1S/C17H20N4O3S/c22-15(20-16-18-6-11-25-16)14(12-13-4-2-1-3-5-13)19-17(23)21-7-9-24-10-8-21/h1-6,11,14H,7-10,12H2,(H,19,23)(H,18,20,22)/t14-/m0/s1
- InChI Key
- ZWSDXVVEVVZIEH-AWEZNQCLSA-N
- SMILES
- O=C(Nc1nccs1)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1
- Source
- ZINC000044901801
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 83.56 Å2 | LogP | 1.539 |
| LogS | -2.785 | LogD | 1.975 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.011 | Pgp substrate | 0.734 |
| HIA | 0.0 | F20 % | 0.864 |
| F30 % | 0.004 | Caco-2 | -4.879 |
| MDCK | -5.182 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.08 | PPB | 91.651 |
| VD | 0.494 | Fu | 1.044 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.05 | CYP1A2 substrate | 0.551 |
| CYP2A6 substrate | 0.672 | CYP2B6 substrate | 0.688 |
| CYP2C19 inhibitor | 0.13 | CYP2C19 substrate | 0.892 |
| CYP2C8 substrate | 0.755 | CYP2C9 inhibitor | 0.139 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.014 |
| CYP2D6 substrate | 0.912 | CYP2E1 substrate | 0.837 |
| CYP3A4 inhibitor | 0.06 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.442 | CL | 3.406 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.339 |
| Mutagenicity | 0.066 | Rat Oral Acute Toxicity | 0.184 |
| FDAMDD | 0.1 | Skin Sensitization | 0.139 |
| Carcinogenicity | 0.667 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.008 | Respiratory Toxicity | 0.159 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.107 | IGC50 | 1.699 |
| LC50FM | 0.528 | LC50DM | 0.357 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.301 | NR-AR-LBD | 0.201 |
| NR-AhR | 0.394 | NR-Aromatase | 0.034 |
| NR-ER | 0.553 | NR-ER-LBD | 0.282 |
| NR-PPAR-gamma | 0.328 | SR-ARE | 0.675 |
| SR-ATAD5 | 0.761 | SR-HSE | 0.177 |
| SR-MMP | 0.207 | SR-p53 | 0.204 |
Similar covalent drugs
No similar covalent drugs found for this compound.