Compound information
- Natural Products
- ZC2813950
- Molecular Formula
- C32H42N4O6
- Molecular Weight
- 578.310435064 g/mol
- Structure
-
- IUPAC Name
- benzyl (2R)-2-[6-[[(2S)-1-benzyloxycarbonylpyrrolidine-2-carbonyl]amino]hexylcarbamoyl]pyrrolidine-1-carboxylate
- InChI
- InChI=1S/C32H42N4O6/c37-29(27-17-11-21-35(27)31(39)41-23-25-13-5-3-6-14-25)33-19-9-1-2-10-20-34-30(38)28-18-12-22-36(28)32(40)42-24-26-15-7-4-8-16-26/h3-8,13-16,27-28H,1-2,9-12,17-24H2,(H,33,37)(H,34,38)/t27-,28+
- InChI Key
- NZLVAJKHMRULLJ-HNRBIFIRSA-N
- SMILES
- O=C(NCCCCCCNC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1)[C@@H]1CCCN1C(=O)OCc1ccccc1
- Source
- ZINC000005760828
Warheads
- Carbamate
-
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 42 | Ring Count | 4 |
| Heteroatom Count | 10 | Rotatable Bond Count | 13 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 117.28 Å2 | LogP | 4.342 |
| LogS | -4.904 | LogD | 4.198 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.978 | Pgp substrate | 0.753 |
| HIA | 0.926 | F20 % | 0.227 |
| F30 % | 0.0 | Caco-2 | -4.853 |
| MDCK | -4.837 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.0 | PPB | 94.07 |
| VD | 0.857 | Fu | 1.36 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.009 | CYP1A2 substrate | 0.554 |
| CYP2A6 substrate | 0.442 | CYP2B6 substrate | 0.56 |
| CYP2C19 inhibitor | 0.493 | CYP2C19 substrate | 0.769 |
| CYP2C8 substrate | 0.714 | CYP2C9 inhibitor | 0.851 |
| CYP2C9 substrate | 0.98 | CYP2D6 inhibitor | 0.197 |
| CYP2D6 substrate | 0.847 | CYP2E1 substrate | 0.296 |
| CYP3A4 inhibitor | 0.903 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.642 | CL | 4.715 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.025 | Hepatotoxicity | 0.526 |
| Mutagenicity | 0.138 | Rat Oral Acute Toxicity | 0.858 |
| FDAMDD | 0.641 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.003 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.042 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -1.051 | IGC50 | 4.145 |
| LC50FM | -4.36 | LC50DM | -2.89 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.446 | NR-AR-LBD | 0.161 |
| NR-AhR | 0.026 | NR-Aromatase | 0.027 |
| NR-ER | 0.233 | NR-ER-LBD | 0.428 |
| NR-PPAR-gamma | 0.222 | SR-ARE | 0.72 |
| SR-ATAD5 | 0.303 | SR-HSE | 0.334 |
| SR-MMP | 0.412 | SR-p53 | 0.101 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.