Compound information
- Natural Products
- ZC1732085
- Molecular Formula
- C21H23N3O2
- Molecular Weight
- 349.179026976 g/mol
- Structure
-
- IUPAC Name
- (3S)-3-(benzyloxymethyl)-N-[(3-cyanophenyl)methyl]pyrrolidine-1-carboxamide
- InChI
- InChI=1S/C21H23N3O2/c22-12-18-7-4-8-19(11-18)13-23-21(25)24-10-9-20(14-24)16-26-15-17-5-2-1-3-6-17/h1-8,11,20H,9-10,13-16H2,(H,23,25)/t20-/m0/s1
- InChI Key
- VQRDSZGMRGFRRI-FQEVSTJZSA-N
- SMILES
- N#Cc1cccc(CNC(=O)N2CC[C@H](COCc3ccccc3)C2)c1
- Source
- ZINC000078940426
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 65.36 Å2 | LogP | 2.829 |
| LogS | -3.869 | LogD | 2.791 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.754 | Pgp substrate | 0.092 |
| HIA | 0.966 | F20 % | 0.992 |
| F30 % | 0.287 | Caco-2 | -4.555 |
| MDCK | -5.204 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.284 | PPB | 93.261 |
| VD | 0.896 | Fu | 1.226 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.1 | CYP1A2 substrate | 0.78 |
| CYP2A6 substrate | 0.717 | CYP2B6 substrate | 0.749 |
| CYP2C19 inhibitor | 0.902 | CYP2C19 substrate | 0.861 |
| CYP2C8 substrate | 0.823 | CYP2C9 inhibitor | 0.494 |
| CYP2C9 substrate | 0.975 | CYP2D6 inhibitor | 0.513 |
| CYP2D6 substrate | 0.986 | CYP2E1 substrate | 0.589 |
| CYP3A4 inhibitor | 0.938 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.562 | CL | 6.845 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.88 | Hepatotoxicity | 0.982 |
| Mutagenicity | 0.025 | Rat Oral Acute Toxicity | 0.049 |
| FDAMDD | 0.678 | Skin Sensitization | 0.993 |
| Carcinogenicity | 0.585 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.506 | Respiratory Toxicity | 0.007 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.366 | IGC50 | 3.646 |
| LC50FM | 2.12 | LC50DM | -3.242 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.294 | NR-AR-LBD | 0.181 |
| NR-AhR | 0.003 | NR-Aromatase | 0.113 |
| NR-ER | 0.239 | NR-ER-LBD | 0.325 |
| NR-PPAR-gamma | 0.183 | SR-ARE | 0.167 |
| SR-ATAD5 | 0.521 | SR-HSE | 0.182 |
| SR-MMP | 0.193 | SR-p53 | 0.033 |
Similar covalent drugs
No similar covalent drugs found for this compound.