Compound information
- Natural Products
- ZC1959423
- Molecular Formula
- C22H26N4O3
- Molecular Weight
- 394.200490692 g/mol
- Structure
-
- IUPAC Name
- N-[(1S)-2-(4-acetamidoanilino)-1-benzyl-2-oxo-ethyl]pyrrolidine-1-carboxamide
- InChI
- InChI=1S/C22H26N4O3/c1-16(27)23-18-9-11-19(12-10-18)24-21(28)20(15-17-7-3-2-4-8-17)25-22(29)26-13-5-6-14-26/h2-4,7-12,20H,5-6,13-15H2,1H3,(H,23,27)(H,24,28)(H,25,29)/t20-/m0/s1
- InChI Key
- CLEKBTJILKVYHG-FQEVSTJZSA-N
- SMILES
- CC(=O)Nc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)N2CCCC2)cc1
- Source
- ZINC000044919423
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 29 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 90.54 Å2 | LogP | 2.444 |
| LogS | -4.306 | LogD | 2.386 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.032 | Pgp substrate | 0.929 |
| HIA | 0.009 | F20 % | 0.174 |
| F30 % | 0.002 | Caco-2 | -5.845 |
| MDCK | -5.934 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.164 | PPB | 92.679 |
| VD | 0.74 | Fu | 1.114 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.127 | CYP1A2 substrate | 0.68 |
| CYP2A6 substrate | 0.737 | CYP2B6 substrate | 0.508 |
| CYP2C19 inhibitor | 0.425 | CYP2C19 substrate | 0.888 |
| CYP2C8 substrate | 0.891 | CYP2C9 inhibitor | 0.278 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.038 |
| CYP2D6 substrate | 0.978 | CYP2E1 substrate | 0.73 |
| CYP3A4 inhibitor | 0.054 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.55 | CL | 2.004 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.016 | Hepatotoxicity | 0.591 |
| Mutagenicity | 0.274 | Rat Oral Acute Toxicity | 0.03 |
| FDAMDD | 0.5 | Skin Sensitization | 0.986 |
| Carcinogenicity | 0.279 | Eye Corrosion | 0.007 |
| Eye Irritation | 0.022 | Respiratory Toxicity | 0.04 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.027 | IGC50 | 3.77 |
| LC50FM | -3.807 | LC50DM | 2.078 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.435 | NR-AR-LBD | 0.221 |
| NR-AhR | 0.687 | NR-Aromatase | 0.045 |
| NR-ER | 0.616 | NR-ER-LBD | 0.366 |
| NR-PPAR-gamma | 0.527 | SR-ARE | 0.766 |
| SR-ATAD5 | 0.703 | SR-HSE | 0.14 |
| SR-MMP | 0.835 | SR-p53 | 0.695 |
Similar covalent drugs
No similar covalent drugs found for this compound.