Compound information
- Natural Products
- ZC972720
- Molecular Formula
- C19H22N4O2
- Molecular Weight
- 338.174275944 g/mol
- Structure
-
- IUPAC Name
- N-[(1S)-1-benzyl-2-oxo-2-(3-pyridylamino)ethyl]pyrrolidine-1-carboxamide
- InChI
- InChI=1S/C19H22N4O2/c24-18(21-16-9-6-10-20-14-16)17(13-15-7-2-1-3-8-15)22-19(25)23-11-4-5-12-23/h1-3,6-10,14,17H,4-5,11-13H2,(H,21,24)(H,22,25)/t17-/m0/s1
- InChI Key
- BSMVMCVIYFSHFB-KRWDZBQOSA-N
- SMILES
- O=C(Nc1cccnc1)[C@H](Cc1ccccc1)NC(=O)N1CCCC1
- Source
- ZINC000044902814
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 74.33 Å2 | LogP | 2.086 |
| LogS | -2.935 | LogD | 2.037 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.021 | Pgp substrate | 0.736 |
| HIA | 0.35 | F20 % | 0.493 |
| F30 % | 0.006 | Caco-2 | -5.253 |
| MDCK | -5.371 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.057 | PPB | 78.858 |
| VD | 0.778 | Fu | 0.789 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.451 | CYP1A2 substrate | 0.69 |
| CYP2A6 substrate | 0.777 | CYP2B6 substrate | 0.647 |
| CYP2C19 inhibitor | 0.322 | CYP2C19 substrate | 0.886 |
| CYP2C8 substrate | 0.793 | CYP2C9 inhibitor | 0.199 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.198 |
| CYP2D6 substrate | 0.945 | CYP2E1 substrate | 0.885 |
| CYP3A4 inhibitor | 0.616 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.818 | CL | 5.052 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.076 | Hepatotoxicity | 0.705 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.256 |
| FDAMDD | 0.377 | Skin Sensitization | 0.951 |
| Carcinogenicity | 0.145 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.02 | Respiratory Toxicity | 0.16 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.15 | IGC50 | 3.236 |
| LC50FM | 1.193 | LC50DM | 3.033 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.224 | NR-AR-LBD | 0.172 |
| NR-AhR | 0.555 | NR-Aromatase | 0.219 |
| NR-ER | 0.399 | NR-ER-LBD | 0.311 |
| NR-PPAR-gamma | 0.37 | SR-ARE | 0.582 |
| SR-ATAD5 | 0.606 | SR-HSE | 0.266 |
| SR-MMP | 0.483 | SR-p53 | 0.143 |
Similar covalent drugs
No similar covalent drugs found for this compound.