Compound information
- Natural Products
- ZC299119
- Molecular Formula
- C12H14ClN3O
- Molecular Weight
- 251.082539748 g/mol
- Structure
-
- IUPAC Name
- (2S)-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-/m0/s1
- InChI Key
- QTRUZWSCGDPOMM-QMMMGPOBSA-N
- SMILES
- C[C@H](Cl)C(=O)NCc1ccc2cnn(C)c2c1
- Source
- ZINC001875377903
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 | 1.705 |
| LogS | -2.755 | LogD | 1.945 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.102 | Pgp substrate | 0.009 |
| HIA | 0.962 | F20 % | 0.991 |
| F30 % | 0.972 | Caco-2 | -4.601 |
| MDCK | -4.742 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.971 | PPB | 67.098 |
| VD | 0.959 | Fu | 0.371 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.741 | CYP1A2 substrate | 0.769 |
| CYP2A6 substrate | 0.548 | CYP2B6 substrate | 0.653 |
| CYP2C19 inhibitor | 0.238 | CYP2C19 substrate | 0.913 |
| CYP2C8 substrate | 0.8 | CYP2C9 inhibitor | 0.23 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.003 |
| CYP2D6 substrate | 0.812 | CYP2E1 substrate | 0.254 |
| CYP3A4 inhibitor | 0.043 | CYP3A4 substrate | 0.975 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.547 | CL | 9.076 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.89 |
| Mutagenicity | 0.463 | Rat Oral Acute Toxicity | 0.048 |
| FDAMDD | 0.282 | Skin Sensitization | 0.596 |
| Carcinogenicity | 0.984 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.007 | Respiratory Toxicity | 0.611 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.133 | IGC50 | 3.29 |
| LC50FM | 1.929 | LC50DM | 2.661 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.113 | NR-AR-LBD | 0.236 |
| NR-AhR | 0.26 | NR-Aromatase | 0.29 |
| NR-ER | 0.166 | NR-ER-LBD | 0.287 |
| NR-PPAR-gamma | 0.227 | SR-ARE | 0.055 |
| SR-ATAD5 | 0.372 | SR-HSE | 0.095 |
| SR-MMP | 0.008 | SR-p53 | 0.023 |
Similar covalent drugs
No similar covalent drugs found for this compound.