Compound information
- Natural Products
- ZC570275
- Molecular Formula
- C18H22N4O3
- Molecular Weight
- 342.169190564 g/mol
- Structure
-
- IUPAC Name
- (2R,5S)-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+/m0/s1
- InChI Key
- VNDDLASBWBIZEE-LSDHHAIUSA-N
- SMILES
- Cn1ncc2ccc(CNC(=O)[C@@H]3CC[C@H](C(=O)O)N3C3CC3)cc21
- Source
- ZINC000663230169
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 | 0.445 |
| LogS | -2.655 | LogD | 0.337 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.012 | Pgp substrate | 0.553 |
| HIA | 0.95 | F20 % | 0.989 |
| F30 % | 0.972 | Caco-2 | -5.142 |
| MDCK | -5.75 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.624 | PPB | 46.928 |
| VD | 1.272 | Fu | 0.316 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.025 | CYP1A2 substrate | 0.626 |
| CYP2A6 substrate | 0.498 | CYP2B6 substrate | 0.57 |
| CYP2C19 inhibitor | 0.03 | CYP2C19 substrate | 0.81 |
| CYP2C8 substrate | 0.555 | CYP2C9 inhibitor | 0.034 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.012 |
| CYP2D6 substrate | 0.66 | CYP2E1 substrate | 0.229 |
| CYP3A4 inhibitor | 0.008 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.519 | CL | 3.85 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.055 | Hepatotoxicity | 0.653 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.122 |
| FDAMDD | 0.665 | Skin Sensitization | 0.052 |
| Carcinogenicity | 0.032 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.042 | Respiratory Toxicity | 0.308 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.18 | IGC50 | 1.632 |
| LC50FM | -18.119 | LC50DM | 0.199 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.55 | NR-AR-LBD | 0.494 |
| NR-AhR | 0.019 | NR-Aromatase | 0.019 |
| NR-ER | 0.381 | NR-ER-LBD | 0.298 |
| NR-PPAR-gamma | 0.291 | SR-ARE | 0.037 |
| SR-ATAD5 | 0.234 | SR-HSE | 0.069 |
| SR-MMP | 0.007 | SR-p53 | 0.056 |
Similar covalent drugs
No similar covalent drugs found for this compound.