Compound information
- Natural Products
- ZC558486
- Molecular Formula
- C18H22N4O3
- Molecular Weight
- 342.169190564 g/mol
- Structure
-
- IUPAC Name
- (2S,5R)-1-cyclopropyl-5-[(1-methylindazol-6-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
- InChI
- InChI=1S/C18H22N4O3/c1-21-16-8-11(2-3-12(16)10-20-21)9-19-17(23)14-6-7-15(18(24)25)22(14)13-4-5-13/h2-3,8,10,13-15H,4-7,9H2,1H3,(H,19,23)(H,24,25)/t14-,15+/m1/s1
- InChI Key
- VNDDLASBWBIZEE-CABCVRRESA-N
- SMILES
- Cn1ncc2ccc(CNC(=O)[C@H]3CC[C@@H](C(=O)O)N3C3CC3)cc21
- Source
- ZINC000663230159
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 4 |
| Heteroatom Count | 7 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 87.46 Å2 | LogP | 0.577 |
| LogS | -2.84 | LogD | 0.482 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.009 | Pgp substrate | 0.245 |
| HIA | 0.956 | F20 % | 0.991 |
| F30 % | 0.971 | Caco-2 | -5.42 |
| MDCK | -5.541 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.904 | PPB | 40.72 |
| VD | 1.054 | Fu | 0.253 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.033 | CYP1A2 substrate | 0.635 |
| CYP2A6 substrate | 0.497 | CYP2B6 substrate | 0.558 |
| CYP2C19 inhibitor | 0.042 | CYP2C19 substrate | 0.835 |
| CYP2C8 substrate | 0.568 | CYP2C9 inhibitor | 0.028 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.01 |
| CYP2D6 substrate | 0.672 | CYP2E1 substrate | 0.249 |
| CYP3A4 inhibitor | 0.007 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.603 | CL | 5.058 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.04 | Hepatotoxicity | 0.703 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.101 |
| FDAMDD | 0.609 | Skin Sensitization | 0.063 |
| Carcinogenicity | 0.084 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.045 | Respiratory Toxicity | 0.263 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.56 | IGC50 | 1.75 |
| LC50FM | -18.277 | LC50DM | 0.718 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.547 | NR-AR-LBD | 0.479 |
| NR-AhR | 0.019 | NR-Aromatase | 0.02 |
| NR-ER | 0.375 | NR-ER-LBD | 0.304 |
| NR-PPAR-gamma | 0.282 | SR-ARE | 0.033 |
| SR-ATAD5 | 0.237 | SR-HSE | 0.053 |
| SR-MMP | 0.007 | SR-p53 | 0.056 |
Similar covalent drugs
No similar covalent drugs found for this compound.