Compound information
- Natural Products
- ZC2811148
- Molecular Formula
- C30H36N4O5
- Molecular Weight
- 532.268570252 g/mol
- Structure
-
- IUPAC Name
- benzyl N-[(1S)-5-amino-1-[(2S)-2-[(4-methoxy-2-naphthyl)carbamoyl]pyrrolidine-1-carbonyl]pentyl]carbamate
- InChI
- InChI=1S/C30H36N4O5/c1-38-27-19-23(18-22-12-5-6-13-24(22)27)32-28(35)26-15-9-17-34(26)29(36)25(14-7-8-16-31)33-30(37)39-20-21-10-3-2-4-11-21/h2-6,10-13,18-19,25-26H,7-9,14-17,20,31H2,1H3,(H,32,35)(H,33,37)/t25-,26-/m0/s1
- InChI Key
- FITGUNQHBCSKCG-UIOOFZCWSA-N
- SMILES
- COc1cc(NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)OCc2ccccc2)cc2ccccc12
- Source
- ZINC000071788423
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 39 | Ring Count | 4 |
| Heteroatom Count | 9 | Rotatable Bond Count | 11 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 122.99 Å2 | LogP | 4.11 |
| LogS | -4.137 | LogD | 3.637 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.227 | Pgp substrate | 0.942 |
| HIA | 0.965 | F20 % | 0.957 |
| F30 % | 0.022 | Caco-2 | -5.767 |
| MDCK | -5.625 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.011 | PPB | 97.29 |
| VD | 1.141 | Fu | 1.691 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.235 | CYP1A2 substrate | 0.784 |
| CYP2A6 substrate | 0.666 | CYP2B6 substrate | 0.685 |
| CYP2C19 inhibitor | 0.82 | CYP2C19 substrate | 0.974 |
| CYP2C8 substrate | 0.925 | CYP2C9 inhibitor | 0.665 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.922 |
| CYP2D6 substrate | 0.997 | CYP2E1 substrate | 0.601 |
| CYP3A4 inhibitor | 0.965 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.696 | CL | 5.457 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.4 | Hepatotoxicity | 0.618 |
| Mutagenicity | 0.019 | Rat Oral Acute Toxicity | 0.57 |
| FDAMDD | 0.93 | Skin Sensitization | 0.28 |
| Carcinogenicity | 0.02 | Eye Corrosion | 0.007 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.535 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.088 | IGC50 | 3.88 |
| LC50FM | -1.038 | LC50DM | 3.091 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.597 | NR-AR-LBD | 0.273 |
| NR-AhR | 0.862 | NR-Aromatase | 0.735 |
| NR-ER | 0.677 | NR-ER-LBD | 0.566 |
| NR-PPAR-gamma | 0.615 | SR-ARE | 0.814 |
| SR-ATAD5 | 0.806 | SR-HSE | 0.602 |
| SR-MMP | 0.893 | SR-p53 | 0.8 |
Similar covalent drugs
No similar covalent drugs found for this compound.