Compound information
- Natural Products
- ZC2215641
- Molecular Formula
- C18H23N5O2S
- Molecular Weight
- 373.157245976 g/mol
- Structure
-
- IUPAC Name
- 1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[(2S)-3-methyl-2-(2-methylpyrazol-3-yl)butyl]urea
- InChI
- InChI=1S/C18H23N5O2S/c1-11(2)13(15-7-8-20-23(15)3)10-19-17(24)22-18-21-14-6-5-12(25-4)9-16(14)26-18/h5-9,11,13H,10H2,1-4H3,(H2,19,21,22,24)/t13-/m1/s1
- InChI Key
- WOLWMIXJIHFPDL-CYBMUJFWSA-N
- SMILES
- COc1ccc2nc(NC(=O)NC[C@@H](c3ccnn3C)C(C)C)sc2c1
- Source
- ZINC000252507556
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 81.07 Å2 | LogP | 3.385 |
| LogS | -3.927 | LogD | 3.394 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.059 | Pgp substrate | 0.048 |
| HIA | 0.962 | F20 % | 0.994 |
| F30 % | 0.926 | Caco-2 | -4.75 |
| MDCK | -4.866 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.143 | PPB | 91.842 |
| VD | 0.826 | Fu | 1.97 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.852 |
| CYP2A6 substrate | 0.672 | CYP2B6 substrate | 0.684 |
| CYP2C19 inhibitor | 0.573 | CYP2C19 substrate | 0.96 |
| CYP2C8 substrate | 0.703 | CYP2C9 inhibitor | 0.894 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.01 |
| CYP2D6 substrate | 0.985 | CYP2E1 substrate | 0.788 |
| CYP3A4 inhibitor | 0.676 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.39 | CL | 6.449 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.028 | Hepatotoxicity | 0.486 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.146 |
| FDAMDD | 0.557 | Skin Sensitization | 0.01 |
| Carcinogenicity | 0.06 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.77 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.877 | IGC50 | 2.736 |
| LC50FM | 3.509 | LC50DM | 4.962 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.212 | NR-AR-LBD | 0.306 |
| NR-AhR | 0.966 | NR-Aromatase | 0.105 |
| NR-ER | 0.64 | NR-ER-LBD | 0.346 |
| NR-PPAR-gamma | 0.544 | SR-ARE | 0.658 |
| SR-ATAD5 | 0.743 | SR-HSE | 0.062 |
| SR-MMP | 0.732 | SR-p53 | 0.47 |
Similar covalent drugs
No similar covalent drugs found for this compound.