Compound information
- Natural Products
- ZC3053469
- Molecular Formula
- C30H38N4O7S
- Molecular Weight
- 598.246120556 g/mol
- Structure
-
- IUPAC Name
- tert-butyl N-[(1S)-5-(benzyloxycarbonylamino)-1-[[5-(methylsulfamoyl)-1-naphthyl]carbamoyl]pentyl]carbamate
- InChI
- InChI=1S/C30H38N4O7S/c1-30(2,3)41-29(37)34-25(16-8-9-19-32-28(36)40-20-21-12-6-5-7-13-21)27(35)33-24-17-10-15-23-22(24)14-11-18-26(23)42(38,39)31-4/h5-7,10-15,17-18,25,31H,8-9,16,19-20H2,1-4H3,(H,32,36)(H,33,35)(H,34,37)/t25-/m0/s1
- InChI Key
- WKNSVOUGPPPOHI-VWLOTQADSA-N
- SMILES
- CNS(=O)(=O)c1cccc2c(NC(=O)[C@H](CCCCNC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)cccc12
- Source
- ZINC000029748851
Warheads
- Carbamate
-
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 42 | Ring Count | 3 |
| Heteroatom Count | 12 | Rotatable Bond Count | 12 |
| Hydrogen Bond Acceptor Count | 7 | Hydrogen Bond Donor Count | 4 |
| Topological Polar Surface Area | 151.93 Å2 | LogP | 4.079 |
| LogS | -6.029 | LogD | 3.707 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.288 | Pgp substrate | 0.183 |
| HIA | 0.968 | F20 % | 0.981 |
| F30 % | 0.0 | Caco-2 | -4.93 |
| MDCK | -5.751 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.139 | PPB | 94.969 |
| VD | 1.052 | Fu | 2.366 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.778 | CYP1A2 substrate | 0.643 |
| CYP2A6 substrate | 0.496 | CYP2B6 substrate | 0.697 |
| CYP2C19 inhibitor | 0.945 | CYP2C19 substrate | 0.902 |
| CYP2C8 substrate | 0.845 | CYP2C9 inhibitor | 0.956 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.345 |
| CYP2D6 substrate | 0.987 | CYP2E1 substrate | 0.353 |
| CYP3A4 inhibitor | 0.802 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.486 | CL | 2.528 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.007 | Hepatotoxicity | 0.928 |
| Mutagenicity | 0.021 | Rat Oral Acute Toxicity | 0.176 |
| FDAMDD | 0.494 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.005 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.016 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.092 | IGC50 | 4.483 |
| LC50FM | 3.905 | LC50DM | 5.426 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.109 | NR-AR-LBD | 0.2 |
| NR-AhR | 0.635 | NR-Aromatase | 0.133 |
| NR-ER | 0.68 | NR-ER-LBD | 0.433 |
| NR-PPAR-gamma | 0.854 | SR-ARE | 0.782 |
| SR-ATAD5 | 0.491 | SR-HSE | 0.093 |
| SR-MMP | 0.855 | SR-p53 | 0.517 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.