Compound information
- Natural Products
- ZC1132862
- Molecular Formula
- C17H20N4O2S2
- Molecular Weight
- 376.10276788 g/mol
- Structure
-
- IUPAC Name
- N-[(1S)-1-benzyl-2-oxo-2-(thiazol-2-ylamino)ethyl]thiomorpholine-4-carboxamide
- InChI
- InChI=1S/C17H20N4O2S2/c22-15(20-16-18-6-9-25-16)14(12-13-4-2-1-3-5-13)19-17(23)21-7-10-24-11-8-21/h1-6,9,14H,7-8,10-12H2,(H,19,23)(H,18,20,22)/t14-/m0/s1
- InChI Key
- PFQSEZBLRWHJAH-AWEZNQCLSA-N
- SMILES
- O=C(Nc1nccs1)[C@H](Cc1ccccc1)NC(=O)N1CCSCC1
- Source
- ZINC000049549360
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 | 74.33 Å2 | LogP | 2.483 |
| LogS | -3.332 | LogD | 2.878 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.032 | Pgp substrate | 0.534 |
| HIA | 0.0 | F20 % | 0.928 |
| F30 % | 0.011 | Caco-2 | -4.877 |
| MDCK | -4.981 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.065 | PPB | 94.768 |
| VD | 0.669 | Fu | 1.372 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.168 | CYP1A2 substrate | 0.546 |
| CYP2A6 substrate | 0.688 | CYP2B6 substrate | 0.653 |
| CYP2C19 inhibitor | 0.35 | CYP2C19 substrate | 0.883 |
| CYP2C8 substrate | 0.733 | CYP2C9 inhibitor | 0.215 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.024 |
| CYP2D6 substrate | 0.868 | CYP2E1 substrate | 0.767 |
| CYP3A4 inhibitor | 0.11 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.777 | CL | 4.408 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.007 | Hepatotoxicity | 0.476 |
| Mutagenicity | 0.012 | Rat Oral Acute Toxicity | 0.093 |
| FDAMDD | 0.298 | Skin Sensitization | 0.96 |
| Carcinogenicity | 0.794 | Eye Corrosion | 0.007 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.267 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.449 | IGC50 | 2.229 |
| LC50FM | 0.952 | LC50DM | 1.19 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.48 | NR-AR-LBD | 0.194 |
| NR-AhR | 0.428 | NR-Aromatase | 0.076 |
| NR-ER | 0.604 | NR-ER-LBD | 0.306 |
| NR-PPAR-gamma | 0.369 | SR-ARE | 0.556 |
| SR-ATAD5 | 0.761 | SR-HSE | 0.242 |
| SR-MMP | 0.371 | SR-p53 | 0.557 |
Similar covalent drugs
No similar covalent drugs found for this compound.