Compound information
- Natural Products
- ZC665285
- Molecular Formula
- C17H26N4O4S
- Molecular Weight
- 382.167476312 g/mol
- Structure
-
- IUPAC Name
- (2R)-N-[4-methyl-3-(1-piperidylsulfonyl)phenyl]-2-ureido-butanamide
- InChI
- InChI=1S/C17H26N4O4S/c1-3-14(20-17(18)23)16(22)19-13-8-7-12(2)15(11-13)26(24,25)21-9-5-4-6-10-21/h7-8,11,14H,3-6,9-10H2,1-2H3,(H,19,22)(H3,18,20,23)/t14-/m1/s1
- InChI Key
- WQCUAKHHHFXMOJ-CQSZACIVSA-N
- SMILES
- CC[C@@H](NC(N)=O)C(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCC2)c1
- Source
- ZINC000057997508
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 2 |
| Heteroatom Count | 9 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 121.6 Å2 | LogP | 2.12 |
| LogS | -3.099 | LogD | 2.291 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.018 | Pgp substrate | 0.988 |
| HIA | 0.955 | F20 % | 0.982 |
| F30 % | 0.892 | Caco-2 | -6.177 |
| MDCK | -5.269 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.211 | PPB | 83.255 |
| VD | 0.453 | Fu | 0.641 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.002 | CYP1A2 substrate | 0.637 |
| CYP2A6 substrate | 0.426 | CYP2B6 substrate | 0.485 |
| CYP2C19 inhibitor | 0.474 | CYP2C19 substrate | 0.8 |
| CYP2C8 substrate | 0.705 | CYP2C9 inhibitor | 0.305 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.08 |
| CYP2D6 substrate | 0.739 | CYP2E1 substrate | 0.584 |
| CYP3A4 inhibitor | 0.108 | CYP3A4 substrate | 0.988 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.175 | CL | 5.584 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.285 |
| Mutagenicity | 0.007 | Rat Oral Acute Toxicity | 0.018 |
| FDAMDD | 0.304 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.092 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.007 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.208 | IGC50 | 2.689 |
| LC50FM | 1.47 | LC50DM | 3.719 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.272 | NR-AR-LBD | 0.291 |
| NR-AhR | 0.026 | NR-Aromatase | 0.143 |
| NR-ER | 0.258 | NR-ER-LBD | 0.358 |
| NR-PPAR-gamma | 0.293 | SR-ARE | 0.517 |
| SR-ATAD5 | 0.351 | SR-HSE | 0.024 |
| SR-MMP | 0.043 | SR-p53 | 0.053 |
Similar covalent drugs
No similar covalent drugs found for this compound.