Compound information
- Natural Products
- ZC933753
- Molecular Formula
- C18H21N5O2
- Molecular Weight
- 339.169524912 g/mol
- Structure
-
- IUPAC Name
- 5-[[4-(3-pyridylmethyl)piperidine-1-carbonyl]amino]pyridine-2-carboxamide
- InChI
- InChI=1S/C18H21N5O2/c19-17(24)16-4-3-15(12-21-16)22-18(25)23-8-5-13(6-9-23)10-14-2-1-7-20-11-14/h1-4,7,11-13H,5-6,8-10H2,(H2,19,24)(H,22,25)
- InChI Key
- RNIOZCDMHKTJHK-UHFFFAOYSA-N
- SMILES
- NC(=O)c1ccc(NC(=O)N2CCC(Cc3cccnc3)CC2)cn1
- Source
- ZINC000241774140
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 101.21 Å2 | LogP | 1.364 |
| LogS | -2.884 | LogD | 1.542 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.029 | Pgp substrate | 0.976 |
| HIA | 0.967 | F20 % | 0.994 |
| F30 % | 0.962 | Caco-2 | -4.981 |
| MDCK | -5.472 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.607 | PPB | 48.226 |
| VD | 0.973 | Fu | 0.378 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.035 | CYP1A2 substrate | 0.609 |
| CYP2A6 substrate | 0.58 | CYP2B6 substrate | 0.634 |
| CYP2C19 inhibitor | 0.072 | CYP2C19 substrate | 0.606 |
| CYP2C8 substrate | 0.636 | CYP2C9 inhibitor | 0.097 |
| CYP2C9 substrate | 0.351 | CYP2D6 inhibitor | 0.048 |
| CYP2D6 substrate | 0.912 | CYP2E1 substrate | 0.847 |
| CYP3A4 inhibitor | 0.161 | CYP3A4 substrate | 0.98 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.257 | CL | 7.445 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.549 | Hepatotoxicity | 0.613 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.127 |
| FDAMDD | 0.475 | Skin Sensitization | 0.412 |
| Carcinogenicity | 0.019 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.119 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.215 | IGC50 | 2.247 |
| LC50FM | -10.537 | LC50DM | -3.992 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.189 | NR-AR-LBD | 0.188 |
| NR-AhR | 0.158 | NR-Aromatase | 0.097 |
| NR-ER | 0.346 | NR-ER-LBD | 0.296 |
| NR-PPAR-gamma | 0.329 | SR-ARE | 0.815 |
| SR-ATAD5 | 0.617 | SR-HSE | 0.365 |
| SR-MMP | 0.326 | SR-p53 | 0.147 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.