Compound information
- Natural Products
- ZC843516
- Molecular Formula
- C14H15N5O2
- Molecular Weight
- 285.12257472 g/mol
- Structure
-
- IUPAC Name
- 1-[(1-methylindazol-6-yl)methyl]-3-(3-methylisoxazol-5-yl)urea
- InChI
- InChI=1S/C14H15N5O2/c1-9-5-13(21-18-9)17-14(20)15-7-10-3-4-11-8-16-19(2)12(11)6-10/h3-6,8H,7H2,1-2H3,(H2,15,17,20)
- InChI Key
- CYOMXCKDPAJYQP-UHFFFAOYSA-N
- SMILES
- Cc1cc(NC(=O)NCc2ccc3cnn(C)c3c2)on1
- Source
- ZINC001875260544
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 84.98 Å2 | LogP | 1.598 |
| LogS | -3.154 | LogD | 2.146 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.817 | Pgp substrate | 0.089 |
| HIA | 0.963 | F20 % | 0.992 |
| F30 % | 0.827 | Caco-2 | -4.816 |
| MDCK | -5.05 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.986 | PPB | 98.718 |
| VD | 0.826 | Fu | 0.769 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.996 | CYP1A2 substrate | 0.882 |
| CYP2A6 substrate | 0.655 | CYP2B6 substrate | 0.727 |
| CYP2C19 inhibitor | 0.446 | CYP2C19 substrate | 0.925 |
| CYP2C8 substrate | 0.864 | CYP2C9 inhibitor | 0.422 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.046 |
| CYP2D6 substrate | 0.936 | CYP2E1 substrate | 0.769 |
| CYP3A4 inhibitor | 0.418 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.503 | CL | 7.537 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.047 | Hepatotoxicity | 0.689 |
| Mutagenicity | 0.01 | Rat Oral Acute Toxicity | 0.076 |
| FDAMDD | 0.714 | Skin Sensitization | 0.043 |
| Carcinogenicity | 0.728 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.499 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.758 | IGC50 | 2.678 |
| LC50FM | -0.842 | LC50DM | -2.474 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.129 | NR-AR-LBD | 0.268 |
| NR-AhR | 0.699 | NR-Aromatase | 0.044 |
| NR-ER | 0.255 | NR-ER-LBD | 0.248 |
| NR-PPAR-gamma | 0.411 | SR-ARE | 0.269 |
| SR-ATAD5 | 0.467 | SR-HSE | 0.04 |
| SR-MMP | 0.012 | SR-p53 | 0.025 |
Similar covalent drugs
No similar covalent drugs found for this compound.