Compound information
- Natural Products
- ZC3020383
- Molecular Formula
- C26H31N3O5S
- Molecular Weight
- 497.198442092 g/mol
- Structure
-
- IUPAC Name
- benzyl N-[(1S)-1-methyl-2-oxo-2-[[5-(pentylsulfamoyl)-1-naphthyl]amino]ethyl]carbamate
- InChI
- InChI=1S/C26H31N3O5S/c1-3-4-8-17-27-35(32,33)24-16-10-13-21-22(24)14-9-15-23(21)29-25(30)19(2)28-26(31)34-18-20-11-6-5-7-12-20/h5-7,9-16,19,27H,3-4,8,17-18H2,1-2H3,(H,28,31)(H,29,30)/t19-/m0/s1
- InChI Key
- VDYNUPFCUXNVJB-IBGZPJMESA-N
- SMILES
- CCCCCNS(=O)(=O)c1cccc2c(NC(=O)[C@H](C)NC(=O)OCc3ccccc3)cccc12
- Source
- ZINC000016638541
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 35 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 11 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 113.6 Å2 | LogP | 4.58 |
| LogS | -6.021 | LogD | 3.807 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.02 | Pgp substrate | 0.253 |
| HIA | 0.967 | F20 % | 0.988 |
| F30 % | 0.869 | Caco-2 | -5.934 |
| MDCK | -5.202 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.352 | PPB | 96.135 |
| VD | 0.497 | Fu | 2.104 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.984 | CYP1A2 substrate | 0.808 |
| CYP2A6 substrate | 0.525 | CYP2B6 substrate | 0.628 |
| CYP2C19 inhibitor | 0.977 | CYP2C19 substrate | 0.935 |
| CYP2C8 substrate | 0.895 | CYP2C9 inhibitor | 0.837 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.123 |
| CYP2D6 substrate | 0.976 | CYP2E1 substrate | 0.204 |
| CYP3A4 inhibitor | 0.871 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.421 | CL | 1.72 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.036 | Hepatotoxicity | 0.984 |
| Mutagenicity | 0.018 | Rat Oral Acute Toxicity | 0.349 |
| FDAMDD | 0.683 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.024 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.081 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.847 | IGC50 | 4.361 |
| LC50FM | 4.342 | LC50DM | 5.231 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.166 | NR-AR-LBD | 0.276 |
| NR-AhR | 0.608 | NR-Aromatase | 0.146 |
| NR-ER | 0.569 | NR-ER-LBD | 0.388 |
| NR-PPAR-gamma | 0.84 | SR-ARE | 0.77 |
| SR-ATAD5 | 0.487 | SR-HSE | 0.061 |
| SR-MMP | 0.371 | SR-p53 | 0.249 |
Similar covalent drugs
No similar covalent drugs found for this compound.