Compound information
- Natural Products
- ZC3537867
- Molecular Formula
- C34H48N4O5
- Molecular Weight
- 592.362470636 g/mol
- Structure
-
- IUPAC Name
- tert-butyl N-[(1S)-1-[4-[[(1S)-1-benzyl-2-(4-ethylanilino)-2-oxo-ethyl]carbamoyl]piperidine-1-carbonyl]-3-methyl-butyl]carbamate
- InChI
- InChI=1S/C34H48N4O5/c1-7-24-13-15-27(16-14-24)35-31(40)28(22-25-11-9-8-10-12-25)36-30(39)26-17-19-38(20-18-26)32(41)29(21-23(2)3)37-33(42)43-34(4,5)6/h8-16,23,26,28-29H,7,17-22H2,1-6H3,(H,35,40)(H,36,39)(H,37,42)/t28-,29-/m0/s1
- InChI Key
- LCVWOEPVTHFQNI-VMPREFPWSA-N
- SMILES
- CCc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCN(C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)CC2)cc1
- Source
- ZINC000070687277
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 43 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 11 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 116.84 Å2 | LogP | 5.27 |
| LogS | -5.634 | LogD | 4.467 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.994 | Pgp substrate | 0.944 |
| HIA | 0.673 | F20 % | 0.99 |
| F30 % | 0.696 | Caco-2 | -5.686 |
| MDCK | -5.25 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.002 | PPB | 95.559 |
| VD | 0.699 | Fu | 2.888 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.003 | CYP1A2 substrate | 0.482 |
| CYP2A6 substrate | 0.495 | CYP2B6 substrate | 0.641 |
| CYP2C19 inhibitor | 0.639 | CYP2C19 substrate | 0.967 |
| CYP2C8 substrate | 0.747 | CYP2C9 inhibitor | 0.207 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.065 |
| CYP2D6 substrate | 0.487 | CYP2E1 substrate | 0.204 |
| CYP3A4 inhibitor | 0.178 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.46 | CL | 4.017 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.006 | Hepatotoxicity | 0.906 |
| Mutagenicity | 0.255 | Rat Oral Acute Toxicity | 0.386 |
| FDAMDD | 0.723 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.037 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.005 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.382 | IGC50 | 4.377 |
| LC50FM | -0.629 | LC50DM | 4.9 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.278 | NR-AR-LBD | 0.252 |
| NR-AhR | 0.013 | NR-Aromatase | 0.663 |
| NR-ER | 0.438 | NR-ER-LBD | 0.464 |
| NR-PPAR-gamma | 0.352 | SR-ARE | 0.766 |
| SR-ATAD5 | 0.335 | SR-HSE | 0.432 |
| SR-MMP | 0.885 | SR-p53 | 0.241 |
Similar covalent drugs
No similar covalent drugs found for this compound.