Compound information
- Natural Products
- ZC290543
- Molecular Formula
- C12H17N3O2
- Molecular Weight
- 235.132076784 g/mol
- Structure
-
- IUPAC Name
- (3R)-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-/m1/s1
- InChI Key
- AFCJHNNPPBDKCF-SNVBAGLBSA-N
- SMILES
- COC[C@@H]1CCN(C(=O)Nc2cccnc2)C1
- Source
- ZINC000095399872
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 | 0.834 |
| LogS | -1.06 | LogD | 0.869 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.059 | Pgp substrate | 0.244 |
| HIA | 0.968 | F20 % | 0.993 |
| F30 % | 0.962 | Caco-2 | -4.841 |
| MDCK | -5.277 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.975 | PPB | 41.742 |
| VD | 0.9 | Fu | 0.036 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.546 | CYP1A2 substrate | 0.736 |
| CYP2A6 substrate | 0.837 | CYP2B6 substrate | 0.672 |
| CYP2C19 inhibitor | 0.063 | CYP2C19 substrate | 0.747 |
| CYP2C8 substrate | 0.613 | CYP2C9 inhibitor | 0.03 |
| CYP2C9 substrate | 0.669 | CYP2D6 inhibitor | 0.005 |
| CYP2D6 substrate | 0.978 | CYP2E1 substrate | 0.975 |
| CYP3A4 inhibitor | 0.186 | CYP3A4 substrate | 0.983 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.738 | CL | 8.612 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.115 | Hepatotoxicity | 0.865 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.062 |
| FDAMDD | 0.217 | Skin Sensitization | 0.982 |
| Carcinogenicity | 0.575 | Eye Corrosion | 0.016 |
| Eye Irritation | 0.841 | Respiratory Toxicity | 0.379 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.084 | IGC50 | 1.706 |
| LC50FM | 2.022 | LC50DM | 0.35 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.126 | NR-AR-LBD | 0.194 |
| NR-AhR | 0.127 | NR-Aromatase | 0.033 |
| NR-ER | 0.277 | NR-ER-LBD | 0.292 |
| NR-PPAR-gamma | 0.156 | SR-ARE | 0.08 |
| SR-ATAD5 | 0.447 | SR-HSE | 0.113 |
| SR-MMP | 0.112 | SR-p53 | 0.036 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.