Compound information
- Natural Products
- ZC575516
- Molecular Formula
- C18H22N4O3
- Molecular Weight
- 342.169190564 g/mol
- Structure
-
- IUPAC Name
- (2S,5S)-1-cyclopropyl-5-[(1-methylindazol-3-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
- InChI
- InChI=1S/C18H22N4O3/c1-21-14-5-3-2-4-12(14)13(20-21)10-19-17(23)15-8-9-16(18(24)25)22(15)11-6-7-11/h2-5,11,15-16H,6-10H2,1H3,(H,19,23)(H,24,25)/t15-,16-/m0/s1
- InChI Key
- CLILVCKXJQSKDM-HOTGVXAUSA-N
- SMILES
- Cn1nc(CNC(=O)[C@@H]2CC[C@@H](C(=O)O)N2C2CC2)c2ccccc21
- Source
- ZINC000663223367
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 | 0.568 |
| LogS | -2.073 | LogD | 0.574 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.006 | Pgp substrate | 0.91 |
| HIA | 0.879 | F20 % | 0.73 |
| F30 % | 0.963 | Caco-2 | -5.839 |
| MDCK | -5.818 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.695 | PPB | 81.94 |
| VD | 0.662 | Fu | 0.488 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.005 | CYP1A2 substrate | 0.626 |
| CYP2A6 substrate | 0.64 | CYP2B6 substrate | 0.624 |
| CYP2C19 inhibitor | 0.05 | CYP2C19 substrate | 0.981 |
| CYP2C8 substrate | 0.588 | CYP2C9 inhibitor | 0.024 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.012 |
| CYP2D6 substrate | 0.889 | CYP2E1 substrate | 0.171 |
| CYP3A4 inhibitor | 0.005 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.608 | CL | 4.895 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.025 | Hepatotoxicity | 0.609 |
| Mutagenicity | 0.02 | Rat Oral Acute Toxicity | 0.273 |
| FDAMDD | 0.557 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.02 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.081 | Respiratory Toxicity | 0.55 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.379 | IGC50 | 1.915 |
| LC50FM | -9.927 | LC50DM | 0.8 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.508 | NR-AR-LBD | 0.487 |
| NR-AhR | 0.087 | NR-Aromatase | 0.029 |
| NR-ER | 0.387 | NR-ER-LBD | 0.342 |
| NR-PPAR-gamma | 0.401 | SR-ARE | 0.028 |
| SR-ATAD5 | 0.275 | SR-HSE | 0.077 |
| SR-MMP | 0.008 | SR-p53 | 0.036 |
Similar covalent drugs
No similar covalent drugs found for this compound.