Compound information
- Natural Products
- ZC562739
- Molecular Formula
- C18H22N4O3
- Molecular Weight
- 342.169190564 g/mol
- Structure
-
- IUPAC Name
- (2S,5R)-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+/m1/s1
- InChI Key
- CLILVCKXJQSKDM-CVEARBPZSA-N
- SMILES
- Cn1nc(CNC(=O)[C@H]2CC[C@@H](C(=O)O)N2C2CC2)c2ccccc21
- Source
- ZINC000663223366
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 | 0.544 |
| LogS | -2.21 | LogD | 0.7 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.01 | Pgp substrate | 0.29 |
| HIA | 0.964 | F20 % | 0.898 |
| F30 % | 0.972 | Caco-2 | -5.589 |
| MDCK | -5.642 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.931 | PPB | 61.2 |
| VD | 0.86 | Fu | 0.482 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.01 | CYP1A2 substrate | 0.532 |
| CYP2A6 substrate | 0.514 | CYP2B6 substrate | 0.496 |
| CYP2C19 inhibitor | 0.032 | CYP2C19 substrate | 0.823 |
| CYP2C8 substrate | 0.544 | CYP2C9 inhibitor | 0.018 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.009 |
| CYP2D6 substrate | 0.845 | CYP2E1 substrate | 0.202 |
| CYP3A4 inhibitor | 0.003 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.78 | CL | 4.762 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.016 | Hepatotoxicity | 0.582 |
| Mutagenicity | 0.047 | Rat Oral Acute Toxicity | 0.127 |
| FDAMDD | 0.471 | Skin Sensitization | 0.011 |
| Carcinogenicity | 0.027 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.043 | Respiratory Toxicity | 0.489 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.452 | IGC50 | 1.843 |
| LC50FM | -10.436 | LC50DM | 0.688 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.569 | NR-AR-LBD | 0.514 |
| NR-AhR | 0.075 | NR-Aromatase | 0.02 |
| NR-ER | 0.401 | NR-ER-LBD | 0.321 |
| NR-PPAR-gamma | 0.339 | SR-ARE | 0.034 |
| SR-ATAD5 | 0.256 | SR-HSE | 0.055 |
| SR-MMP | 0.007 | SR-p53 | 0.055 |
Similar covalent drugs
No similar covalent drugs found for this compound.