Compound information
- Natural Products
- ZC663607
- Molecular Formula
- C17H26N4O4S
- Molecular Weight
- 382.167476312 g/mol
- Structure
-
- IUPAC Name
- (2S)-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-/m0/s1
- InChI Key
- WQCUAKHHHFXMOJ-AWEZNQCLSA-N
- SMILES
- CC[C@H](NC(N)=O)C(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCC2)c1
- Source
- ZINC000057997506
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 | 1.994 |
| LogS | -2.956 | LogD | 2.206 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.007 | Pgp substrate | 0.993 |
| HIA | 0.946 | F20 % | 0.979 |
| F30 % | 0.703 | Caco-2 | -6.378 |
| MDCK | -5.285 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.232 | PPB | 93.18 |
| VD | 0.484 | Fu | 0.747 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.657 |
| CYP2A6 substrate | 0.649 | CYP2B6 substrate | 0.545 |
| CYP2C19 inhibitor | 0.339 | CYP2C19 substrate | 0.89 |
| CYP2C8 substrate | 0.8 | CYP2C9 inhibitor | 0.321 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.018 |
| CYP2D6 substrate | 0.836 | CYP2E1 substrate | 0.774 |
| CYP3A4 inhibitor | 0.034 | CYP3A4 substrate | 0.988 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.174 | CL | 5.766 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.492 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.02 |
| FDAMDD | 0.263 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.254 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.017 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.215 | IGC50 | 2.912 |
| LC50FM | 0.679 | LC50DM | 4.199 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.249 | NR-AR-LBD | 0.285 |
| NR-AhR | 0.03 | NR-Aromatase | 0.508 |
| NR-ER | 0.285 | NR-ER-LBD | 0.368 |
| NR-PPAR-gamma | 0.38 | SR-ARE | 0.592 |
| SR-ATAD5 | 0.366 | SR-HSE | 0.036 |
| SR-MMP | 0.11 | SR-p53 | 0.055 |
Similar covalent drugs
No similar covalent drugs found for this compound.