Compound information
- Natural Products
- ZC1358462
- Molecular Formula
- C17H15ClN4O3
- Molecular Weight
- 358.08326802 g/mol
- Structure
-
- IUPAC Name
- N-[4-[[(3-chlorophenyl)carbamoylamino]carbamoyl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C17H15ClN4O3/c1-2-15(23)19-13-8-6-11(7-9-13)16(24)21-22-17(25)20-14-5-3-4-12(18)10-14/h2-10H,1H2,(H,19,23)(H,21,24)(H2,20,22,25)
- InChI Key
- KIRUCRSDFRCUDS-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(C(=O)NNC(=O)Nc2cccc(Cl)c2)cc1
- Source
- ZINC001875370981
Warheads
- Acrylamide
-
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 2 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 4 |
| Topological Polar Surface Area | 99.33 Å2 | LogP | 2.905 |
| LogS | -5.03 | LogD | 3.251 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.039 | Pgp substrate | 0.443 |
| HIA | 0.961 | F20 % | 0.989 |
| F30 % | 0.276 | Caco-2 | -4.966 |
| MDCK | -5.208 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.95 | PPB | 86.008 |
| VD | 0.939 | Fu | 2.027 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.663 | CYP1A2 substrate | 0.67 |
| CYP2A6 substrate | 0.545 | CYP2B6 substrate | 0.588 |
| CYP2C19 inhibitor | 0.49 | CYP2C19 substrate | 0.923 |
| CYP2C8 substrate | 0.85 | CYP2C9 inhibitor | 0.77 |
| CYP2C9 substrate | 0.997 | CYP2D6 inhibitor | 0.038 |
| CYP2D6 substrate | 0.916 | CYP2E1 substrate | 0.477 |
| CYP3A4 inhibitor | 0.134 | CYP3A4 substrate | 0.881 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.302 | CL | 1.467 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.088 | Hepatotoxicity | 0.99 |
| Mutagenicity | 0.294 | Rat Oral Acute Toxicity | 0.014 |
| FDAMDD | 0.672 | Skin Sensitization | 0.992 |
| Carcinogenicity | 0.386 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.057 | Respiratory Toxicity | 0.02 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.061 | IGC50 | 3.596 |
| LC50FM | 5.123 | LC50DM | 5.242 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.168 | NR-AR-LBD | 0.271 |
| NR-AhR | 0.916 | NR-Aromatase | 0.036 |
| NR-ER | 0.693 | NR-ER-LBD | 0.515 |
| NR-PPAR-gamma | 0.722 | SR-ARE | 0.925 |
| SR-ATAD5 | 0.746 | SR-HSE | 0.067 |
| SR-MMP | 0.963 | SR-p53 | 0.841 |
Similar covalent drugs
No similar covalent drugs found for this compound.