Compound information
- Natural Products
- ZC1488123
- Molecular Formula
- C15H19ClN4OS
- Molecular Weight
- 338.096809908 g/mol
- Structure
-
- IUPAC Name
- N-(2-chlorophenyl)-4-[(5S)-5-methyl-4,5-dihydrothiazol-2-yl]piperazine-1-carboxamide
- InChI
- InChI=1S/C15H19ClN4OS/c1-11-10-17-15(22-11)20-8-6-19(7-9-20)14(21)18-13-5-3-2-4-12(13)16/h2-5,11H,6-10H2,1H3,(H,18,21)/t11-/m0/s1
- InChI Key
- PUCGJGRYFQPFMI-NSHDSACASA-N
- SMILES
- C[C@H]1CN=C(N2CCN(C(=O)Nc3ccccc3Cl)CC2)S1
- Source
- ZINC000096448252
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 47.94 Å2 | LogP | 3.106 |
| LogS | -3.892 | LogD | 2.449 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.064 | Pgp substrate | 0.042 |
| HIA | 0.944 | F20 % | 0.993 |
| F30 % | 0.867 | Caco-2 | -4.688 |
| MDCK | -4.965 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.556 | PPB | 70.299 |
| VD | 0.912 | Fu | 0.839 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.383 | CYP1A2 substrate | 0.515 |
| CYP2A6 substrate | 0.561 | CYP2B6 substrate | 0.619 |
| CYP2C19 inhibitor | 0.429 | CYP2C19 substrate | 0.731 |
| CYP2C8 substrate | 0.738 | CYP2C9 inhibitor | 0.141 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.046 |
| CYP2D6 substrate | 0.938 | CYP2E1 substrate | 0.937 |
| CYP3A4 inhibitor | 0.101 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.812 | CL | 6.587 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.86 | Hepatotoxicity | 0.99 |
| Mutagenicity | 0.045 | Rat Oral Acute Toxicity | 0.929 |
| FDAMDD | 0.412 | Skin Sensitization | 0.928 |
| Carcinogenicity | 0.941 | Eye Corrosion | 0.01 |
| Eye Irritation | 0.004 | Respiratory Toxicity | 0.927 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.02 | IGC50 | 2.635 |
| LC50FM | -1.813 | LC50DM | -4.464 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.371 | NR-AR-LBD | 0.229 |
| NR-AhR | 0.326 | NR-Aromatase | 0.024 |
| NR-ER | 0.414 | NR-ER-LBD | 0.368 |
| NR-PPAR-gamma | 0.16 | SR-ARE | 0.543 |
| SR-ATAD5 | 0.519 | SR-HSE | 0.129 |
| SR-MMP | 0.01 | SR-p53 | 0.108 |
Similar covalent drugs
No similar covalent drugs found for this compound.