Compound information
- Natural Products
- ZC588181
- Molecular Formula
- C16H21N7O2
- Molecular Weight
- 343.175672912 g/mol
- Structure
-
- IUPAC Name
- 4-(3-cyclopropyl-1H-pyrazol-5-yl)-N-(6-methoxypyrimidin-4-yl)piperazine-1-carboxamide
- InChI
- InChI=1S/C16H21N7O2/c1-25-15-9-13(17-10-18-15)19-16(24)23-6-4-22(5-7-23)14-8-12(20-21-14)11-2-3-11/h8-11H,2-7H2,1H3,(H,20,21)(H,17,18,19,24)
- InChI Key
- LDTPAMLKVBRPTI-UHFFFAOYSA-N
- SMILES
- COc1cc(NC(=O)N2CCN(c3cc(C4CC4)n[nH]3)CC2)ncn1
- Source
- ZINC000189227641
Warheads
- Urea carbonyl
-
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 4 |
| Heteroatom Count | 9 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 99.27 Å2 | LogP | 2.299 |
| LogS | -3.68 | LogD | 2.294 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.174 | Pgp substrate | 0.996 |
| HIA | 0.967 | F20 % | 0.986 |
| F30 % | 0.886 | Caco-2 | -5.122 |
| MDCK | -5.482 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.292 | PPB | 94.09 |
| VD | 1.005 | Fu | 0.825 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.006 | CYP1A2 substrate | 0.591 |
| CYP2A6 substrate | 0.228 | CYP2B6 substrate | 0.607 |
| CYP2C19 inhibitor | 0.766 | CYP2C19 substrate | 0.671 |
| CYP2C8 substrate | 0.529 | CYP2C9 inhibitor | 0.485 |
| CYP2C9 substrate | 0.068 | CYP2D6 inhibitor | 0.107 |
| CYP2D6 substrate | 0.844 | CYP2E1 substrate | 0.119 |
| CYP3A4 inhibitor | 0.125 | CYP3A4 substrate | 0.995 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.756 | CL | 5.378 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.881 | Hepatotoxicity | 0.926 |
| Mutagenicity | 0.012 | Rat Oral Acute Toxicity | 0.509 |
| FDAMDD | 0.831 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.927 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.948 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.929 | IGC50 | 2.179 |
| LC50FM | -14.203 | LC50DM | -4.981 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.285 | NR-AR-LBD | 0.221 |
| NR-AhR | 0.246 | NR-Aromatase | 0.027 |
| NR-ER | 0.576 | NR-ER-LBD | 0.262 |
| NR-PPAR-gamma | 0.294 | SR-ARE | 0.824 |
| SR-ATAD5 | 0.714 | SR-HSE | 0.075 |
| SR-MMP | 0.017 | SR-p53 | 0.162 |
Similar covalent drugs
No similar covalent drugs found for this compound.