Compound information
- Natural Products
- ZC1109673
- Molecular Formula
- C17H20N4O2
- Molecular Weight
- 312.15862588 g/mol
- Structure
-
- IUPAC Name
- 1-[3-[[(3R)-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-/m1/s1
- InChI Key
- DOVXOAPBKVICEN-MRXNPFEDSA-N
- SMILES
- O=C(Nc1cccnc1)Nc1cccc(CN2CC[C@@H](O)C2)c1
- Source
- ZINC000359401850
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 | 1.307 |
| LogS | -2.546 | LogD | 1.568 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.104 | Pgp substrate | 0.763 |
| HIA | 0.967 | F20 % | 0.926 |
| F30 % | 0.582 | Caco-2 | -5.506 |
| MDCK | -5.209 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.786 | PPB | 59.042 |
| VD | 1.199 | Fu | 0.278 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.796 | CYP1A2 substrate | 0.741 |
| CYP2A6 substrate | 0.683 | CYP2B6 substrate | 0.687 |
| CYP2C19 inhibitor | 0.66 | CYP2C19 substrate | 0.895 |
| CYP2C8 substrate | 0.872 | CYP2C9 inhibitor | 0.726 |
| CYP2C9 substrate | 0.376 | CYP2D6 inhibitor | 0.918 |
| CYP2D6 substrate | 0.999 | CYP2E1 substrate | 0.435 |
| CYP3A4 inhibitor | 0.662 | CYP3A4 substrate | 0.962 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.74 | CL | 17.099 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.345 | Hepatotoxicity | 0.876 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.613 |
| FDAMDD | 0.58 | Skin Sensitization | 0.979 |
| Carcinogenicity | 0.046 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.134 | Respiratory Toxicity | 0.988 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.163 | IGC50 | 2.477 |
| LC50FM | 3.056 | LC50DM | 0.338 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.298 | NR-AR-LBD | 0.203 |
| NR-AhR | 0.658 | NR-Aromatase | 0.025 |
| NR-ER | 0.322 | NR-ER-LBD | 0.289 |
| NR-PPAR-gamma | 0.196 | SR-ARE | 0.161 |
| SR-ATAD5 | 0.415 | SR-HSE | 0.091 |
| SR-MMP | 0.169 | SR-p53 | 0.13 |
Similar covalent drugs
No similar covalent drugs found for this compound.