Compound information
- Natural Products
- ZC297183
- Molecular Formula
- C12H14ClN3O
- Molecular Weight
- 251.082539748 g/mol
- Structure
-
- IUPAC Name
- (2R)-2-chloro-N-[(1-methylindazol-6-yl)methyl]propanamide
- InChI
- InChI=1S/C12H14ClN3O/c1-8(13)12(17)14-6-9-3-4-10-7-15-16(2)11(10)5-9/h3-5,7-8H,6H2,1-2H3,(H,14,17)/t8-/m1/s1
- InChI Key
- QTRUZWSCGDPOMM-MRVPVSSYSA-N
- SMILES
- C[C@@H](Cl)C(=O)NCc1ccc2cnn(C)c2c1
- Source
- ZINC001875377902
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 46.92 Å2 | LogP | 1.701 |
| LogS | -2.79 | LogD | 1.744 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.092 | Pgp substrate | 0.027 |
| HIA | 0.962 | F20 % | 0.993 |
| F30 % | 0.978 | Caco-2 | -4.699 |
| MDCK | -4.622 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.991 | PPB | 68.852 |
| VD | 1.366 | Fu | 0.269 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.962 | CYP1A2 substrate | 0.798 |
| CYP2A6 substrate | 0.654 | CYP2B6 substrate | 0.673 |
| CYP2C19 inhibitor | 0.63 | CYP2C19 substrate | 0.875 |
| CYP2C8 substrate | 0.757 | CYP2C9 inhibitor | 0.095 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.022 |
| CYP2D6 substrate | 0.559 | CYP2E1 substrate | 0.67 |
| CYP3A4 inhibitor | 0.09 | CYP3A4 substrate | 0.984 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.553 | CL | 8.723 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.571 |
| Mutagenicity | 0.072 | Rat Oral Acute Toxicity | 0.033 |
| FDAMDD | 0.32 | Skin Sensitization | 0.651 |
| Carcinogenicity | 0.954 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.01 | Respiratory Toxicity | 0.288 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.843 | IGC50 | 2.755 |
| LC50FM | -0.293 | LC50DM | 2.114 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.141 | NR-AR-LBD | 0.243 |
| NR-AhR | 0.143 | NR-Aromatase | 0.17 |
| NR-ER | 0.165 | NR-ER-LBD | 0.275 |
| NR-PPAR-gamma | 0.189 | SR-ARE | 0.063 |
| SR-ATAD5 | 0.295 | SR-HSE | 0.048 |
| SR-MMP | 0.008 | SR-p53 | 0.018 |
Similar covalent drugs
No similar covalent drugs found for this compound.