Compound information
- Natural Products
- ZC1107274
- Molecular Formula
- C17H20N4O2
- Molecular Weight
- 312.15862588 g/mol
- Structure
-
- IUPAC Name
- 1-[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-3-(3-pyridyl)urea
- InChI
- InChI=1S/C17H20N4O2/c22-16-6-8-21(12-16)11-13-3-1-4-14(9-13)19-17(23)20-15-5-2-7-18-10-15/h1-5,7,9-10,16,22H,6,8,11-12H2,(H2,19,20,23)/t16-/m0/s1
- InChI Key
- DOVXOAPBKVICEN-INIZCTEOSA-N
- SMILES
- O=C(Nc1cccnc1)Nc1cccc(CN2CC[C@H](O)C2)c1
- Source
- ZINC000359401847
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 77.49 Å2 | LogP | 1.3 |
| LogS | -2.504 | LogD | 1.789 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.086 | Pgp substrate | 0.882 |
| HIA | 0.967 | F20 % | 0.817 |
| F30 % | 0.279 | Caco-2 | -5.451 |
| MDCK | -5.225 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.558 | PPB | 52.961 |
| VD | 1.15 | Fu | 0.307 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.877 | CYP1A2 substrate | 0.759 |
| CYP2A6 substrate | 0.744 | CYP2B6 substrate | 0.721 |
| CYP2C19 inhibitor | 0.667 | CYP2C19 substrate | 0.942 |
| CYP2C8 substrate | 0.911 | CYP2C9 inhibitor | 0.412 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.751 |
| CYP2D6 substrate | 1.0 | CYP2E1 substrate | 0.426 |
| CYP3A4 inhibitor | 0.39 | CYP3A4 substrate | 0.984 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.835 | CL | 17.546 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.414 | Hepatotoxicity | 0.908 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.535 |
| FDAMDD | 0.577 | Skin Sensitization | 0.944 |
| Carcinogenicity | 0.136 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.241 | Respiratory Toxicity | 0.986 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.039 | IGC50 | 2.413 |
| LC50FM | 2.539 | LC50DM | -1.396 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.21 | NR-AR-LBD | 0.197 |
| NR-AhR | 0.703 | NR-Aromatase | 0.029 |
| NR-ER | 0.33 | NR-ER-LBD | 0.272 |
| NR-PPAR-gamma | 0.215 | SR-ARE | 0.284 |
| SR-ATAD5 | 0.445 | SR-HSE | 0.084 |
| SR-MMP | 0.087 | SR-p53 | 0.099 |
Similar covalent drugs
No similar covalent drugs found for this compound.