Compound information
- Natural Products
- ZC744554
- Molecular Formula
- C19H29ClN4O6S
- Molecular Weight
- 476.149633328 g/mol
- Structure
-
- IUPAC Name
- ethyl N-[(1R)-1-[[[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxo-acetyl]amino]methyl]-3-methyl-butyl]carbamate
- InChI
- InChI=1S/C19H29ClN4O6S/c1-6-30-19(27)23-14(9-12(2)3)11-21-17(25)18(26)22-13-7-8-15(20)16(10-13)31(28,29)24(4)5/h7-8,10,12,14H,6,9,11H2,1-5H3,(H,21,25)(H,22,26)(H,23,27)/t14-/m1/s1
- InChI Key
- CLXHCVZYTKFDPW-CQSZACIVSA-N
- SMILES
- CCOC(=O)N[C@@H](CNC(=O)C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1)CC(C)C
- Source
- ZINC000058158514
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 31 | Ring Count | 1 |
| Heteroatom Count | 12 | Rotatable Bond Count | 9 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 133.91 Å2 | LogP | 2.692 |
| LogS | -3.963 | LogD | 3.251 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.572 | Pgp substrate | 0.99 |
| HIA | 0.966 | F20 % | 0.989 |
| F30 % | 0.716 | Caco-2 | -5.769 |
| MDCK | -5.377 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.071 | PPB | 96.197 |
| VD | 0.672 | Fu | 1.224 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.049 | CYP1A2 substrate | 0.601 |
| CYP2A6 substrate | 0.528 | CYP2B6 substrate | 0.584 |
| CYP2C19 inhibitor | 0.511 | CYP2C19 substrate | 0.78 |
| CYP2C8 substrate | 0.82 | CYP2C9 inhibitor | 0.696 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.029 |
| CYP2D6 substrate | 0.938 | CYP2E1 substrate | 0.454 |
| CYP3A4 inhibitor | 0.584 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.433 | CL | 7.607 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.057 | Hepatotoxicity | 0.854 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.009 |
| FDAMDD | 0.292 | Skin Sensitization | 0.335 |
| Carcinogenicity | 0.752 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.078 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.435 | IGC50 | 3.139 |
| LC50FM | 4.548 | LC50DM | 4.715 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.124 | NR-AR-LBD | 0.214 |
| NR-AhR | 0.026 | NR-Aromatase | 0.05 |
| NR-ER | 0.297 | NR-ER-LBD | 0.365 |
| NR-PPAR-gamma | 0.355 | SR-ARE | 0.655 |
| SR-ATAD5 | 0.479 | SR-HSE | 0.14 |
| SR-MMP | 0.594 | SR-p53 | 0.478 |
Similar covalent drugs
No similar covalent drugs found for this compound.