Compound information
- Natural Products
- ZC232332
- Molecular Formula
- C18H23N3O6
- Molecular Weight
- 377.158685456 g/mol
- Structure
-
- IUPAC Name
- 2-[[(2S)-1-[(2S)-2-(benzyloxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
- InChI
- InChI=1S/C18H23N3O6/c1-12(20-18(26)27-11-13-6-3-2-4-7-13)17(25)21-9-5-8-14(21)16(24)19-10-15(22)23/h2-4,6-7,12,14H,5,8-11H2,1H3,(H,19,24)(H,20,26)(H,22,23)/t12-,14-/m0/s1
- InChI Key
- PPMNLNKGIXLKND-JSGCOSHPSA-N
- SMILES
- C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O
- Source
- ZINC000004899817
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 2 |
| Heteroatom Count | 9 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 125.04 Å2 | LogP | 0.196 |
| LogS | -2.012 | LogD | -0.005 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.0 | Pgp substrate | 0.014 |
| HIA | 0.013 | F20 % | 0.963 |
| F30 % | 0.052 | Caco-2 | -6.451 |
| MDCK | -4.988 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.003 | PPB | 76.063 |
| VD | 0.343 | Fu | 0.427 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.538 |
| CYP2A6 substrate | 0.502 | CYP2B6 substrate | 0.525 |
| CYP2C19 inhibitor | 0.078 | CYP2C19 substrate | 0.783 |
| CYP2C8 substrate | 0.664 | CYP2C9 inhibitor | 0.012 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.069 |
| CYP2D6 substrate | 0.494 | CYP2E1 substrate | 0.203 |
| CYP3A4 inhibitor | 0.013 | CYP3A4 substrate | 0.964 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.904 | CL | 4.141 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.206 |
| Mutagenicity | 0.015 | Rat Oral Acute Toxicity | 0.114 |
| FDAMDD | 0.291 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.001 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.012 | Respiratory Toxicity | 0.043 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.611 | IGC50 | 1.845 |
| LC50FM | 1.529 | LC50DM | 4.958 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.342 | NR-AR-LBD | 0.285 |
| NR-AhR | 0.005 | NR-Aromatase | 0.032 |
| NR-ER | 0.316 | NR-ER-LBD | 0.342 |
| NR-PPAR-gamma | 0.324 | SR-ARE | 0.109 |
| SR-ATAD5 | 0.325 | SR-HSE | 0.119 |
| SR-MMP | 0.007 | SR-p53 | 0.019 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.