Compound information
- Natural Products
- ZC282476
- Molecular Formula
- C12H17N3O2
- Molecular Weight
- 235.132076784 g/mol
- Structure
-
- IUPAC Name
- (3S)-3-(methoxymethyl)-N-(3-pyridyl)pyrrolidine-1-carboxamide
- InChI
- InChI=1S/C12H17N3O2/c1-17-9-10-4-6-15(8-10)12(16)14-11-3-2-5-13-7-11/h2-3,5,7,10H,4,6,8-9H2,1H3,(H,14,16)/t10-/m0/s1
- InChI Key
- AFCJHNNPPBDKCF-JTQLQIEISA-N
- SMILES
- COC[C@H]1CCN(C(=O)Nc2cccnc2)C1
- Source
- ZINC000095399873
Warheads
- Urea carbonyl
-
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 | 54.46 Å2 | LogP | 0.738 |
| LogS | -0.569 | LogD | 0.913 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.061 | Pgp substrate | 0.204 |
| HIA | 0.968 | F20 % | 0.993 |
| F30 % | 0.95 | Caco-2 | -4.84 |
| MDCK | -5.278 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.953 | PPB | 53.263 |
| VD | 0.742 | Fu | 0.074 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.007 | CYP1A2 substrate | 0.755 |
| CYP2A6 substrate | 0.875 | CYP2B6 substrate | 0.703 |
| CYP2C19 inhibitor | 0.034 | CYP2C19 substrate | 0.851 |
| CYP2C8 substrate | 0.693 | CYP2C9 inhibitor | 0.016 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.008 |
| CYP2D6 substrate | 0.995 | CYP2E1 substrate | 0.969 |
| CYP3A4 inhibitor | 0.095 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.758 | CL | 10.627 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.181 | Hepatotoxicity | 0.81 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.076 |
| FDAMDD | 0.254 | Skin Sensitization | 0.976 |
| Carcinogenicity | 0.717 | Eye Corrosion | 0.028 |
| Eye Irritation | 0.768 | Respiratory Toxicity | 0.304 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.11 | IGC50 | 1.556 |
| LC50FM | 0.983 | LC50DM | -1.359 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.094 | NR-AR-LBD | 0.182 |
| NR-AhR | 0.225 | NR-Aromatase | 0.04 |
| NR-ER | 0.258 | NR-ER-LBD | 0.281 |
| NR-PPAR-gamma | 0.202 | SR-ARE | 0.1 |
| SR-ATAD5 | 0.504 | SR-HSE | 0.12 |
| SR-MMP | 0.062 | SR-p53 | 0.026 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.