Compound information
- Natural Products
- ZC1679127
- Molecular Formula
- C17H19N3O
- Molecular Weight
- 281.152812228 g/mol
- Structure
-
- IUPAC Name
- (3S)-3-benzyl-N-(3-pyridyl)pyrrolidine-1-carboxamide
- InChI
- InChI=1S/C17H19N3O/c21-17(19-16-7-4-9-18-12-16)20-10-8-15(13-20)11-14-5-2-1-3-6-14/h1-7,9,12,15H,8,10-11,13H2,(H,19,21)/t15-/m1/s1
- InChI Key
- IEQFYVGDZHFIAQ-OAHLLOKOSA-N
- SMILES
- O=C(Nc1cccnc1)N1CC[C@H](Cc2ccccc2)C1
- Source
- ZINC000095403841
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 3 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 45.23 Å2 | LogP | 3.118 |
| LogS | -2.653 | LogD | 2.59 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.083 | Pgp substrate | 0.06 |
| HIA | 0.968 | F20 % | 0.991 |
| F30 % | 0.767 | Caco-2 | -4.704 |
| MDCK | -4.932 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.523 | PPB | 72.198 |
| VD | 0.838 | Fu | 0.649 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.994 | CYP1A2 substrate | 0.747 |
| CYP2A6 substrate | 0.826 | CYP2B6 substrate | 0.797 |
| CYP2C19 inhibitor | 0.772 | CYP2C19 substrate | 0.852 |
| CYP2C8 substrate | 0.765 | CYP2C9 inhibitor | 0.638 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.711 |
| CYP2D6 substrate | 0.997 | CYP2E1 substrate | 0.79 |
| CYP3A4 inhibitor | 0.605 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.824 | CL | 11.387 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.227 | Hepatotoxicity | 0.908 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.127 |
| FDAMDD | 0.473 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.233 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.551 | Respiratory Toxicity | 0.802 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.074 | IGC50 | 3.14 |
| LC50FM | 2.327 | LC50DM | -1.039 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.198 | NR-AR-LBD | 0.17 |
| NR-AhR | 0.694 | NR-Aromatase | 0.208 |
| NR-ER | 0.498 | NR-ER-LBD | 0.314 |
| NR-PPAR-gamma | 0.298 | SR-ARE | 0.613 |
| SR-ATAD5 | 0.589 | SR-HSE | 0.309 |
| SR-MMP | 0.695 | SR-p53 | 0.049 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.