Compound information
- Natural Products
- ZC145770
- Molecular Formula
- C14H19N3O5
- Molecular Weight
- 309.132470708 g/mol
- Structure
-
- IUPAC Name
- (2S)-2-(benzyloxycarbonylamino)-5-ureido-pentanoic acid
- InChI
- InChI=1S/C14H19N3O5/c15-13(20)16-8-4-7-11(12(18)19)17-14(21)22-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,17,21)(H,18,19)(H3,15,16,20)/t11-/m0/s1
- InChI Key
- FCRRSTCOJQAZEG-NSHDSACASA-N
- SMILES
- NC(=O)NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O
- Source
- ZINC000006096398
Warheads
- Urea carbonyl
-
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 1 |
| Heteroatom Count | 8 | Rotatable Bond Count | 8 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 4 |
| Topological Polar Surface Area | 130.75 Å2 | LogP | 0.502 |
| LogS | -2.732 | LogD | -0.299 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.0 | Pgp substrate | 0.033 |
| HIA | 0.004 | F20 % | 0.878 |
| F30 % | 0.012 | Caco-2 | -6.567 |
| MDCK | -5.783 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.986 | PPB | 63.167 |
| VD | 0.363 | Fu | 0.182 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.002 | CYP1A2 substrate | 0.66 |
| CYP2A6 substrate | 0.338 | CYP2B6 substrate | 0.481 |
| CYP2C19 inhibitor | 0.08 | CYP2C19 substrate | 0.777 |
| CYP2C8 substrate | 0.636 | CYP2C9 inhibitor | 0.083 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.094 |
| CYP2D6 substrate | 0.389 | CYP2E1 substrate | 0.359 |
| CYP3A4 inhibitor | 0.014 | CYP3A4 substrate | 0.819 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.615 | CL | 3.427 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.056 |
| Mutagenicity | 0.012 | Rat Oral Acute Toxicity | 0.01 |
| FDAMDD | 0.033 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.002 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.003 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.146 | IGC50 | 1.795 |
| LC50FM | 3.162 | LC50DM | 3.985 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.311 | NR-AR-LBD | 0.322 |
| NR-AhR | 0.003 | NR-Aromatase | 0.027 |
| NR-ER | 0.341 | NR-ER-LBD | 0.366 |
| NR-PPAR-gamma | 0.451 | SR-ARE | 0.064 |
| SR-ATAD5 | 0.304 | SR-HSE | 0.065 |
| SR-MMP | 0.009 | SR-p53 | 0.022 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.