Compound information
- Natural Products
- ZC1547828
- Molecular Formula
- C22H24N6O
- Molecular Weight
- 388.201159388 g/mol
- Structure
-
- IUPAC Name
- (3aR,6aS)-2-benzyl-N-(6-pyrazol-1-yl-3-pyridyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
- InChI
- InChI=1S/C22H24N6O/c29-22(25-20-7-8-21(23-11-20)28-10-4-9-24-28)27-15-18-13-26(14-19(18)16-27)12-17-5-2-1-3-6-17/h1-11,18-19H,12-16H2,(H,25,29)/t18-,19+
- InChI Key
- JUAMULKTMSOQIL-KDURUIRLSA-N
- SMILES
- O=C(Nc1ccc(-n2cccn2)nc1)N1C[C@@H]2CN(Cc3ccccc3)C[C@@H]2C1
- Source
- ZINC000279982752
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 29 | Ring Count | 5 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 66.29 Å2 | LogP | 3.029 |
| LogS | -3.305 | LogD | 2.446 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.074 | Pgp substrate | 0.536 |
| HIA | 0.969 | F20 % | 0.993 |
| F30 % | 0.81 | Caco-2 | -5.012 |
| MDCK | -5.322 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.307 | PPB | 49.545 |
| VD | 2.255 | Fu | 0.92 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.647 | CYP1A2 substrate | 0.716 |
| CYP2A6 substrate | 0.579 | CYP2B6 substrate | 0.763 |
| CYP2C19 inhibitor | 0.51 | CYP2C19 substrate | 0.766 |
| CYP2C8 substrate | 0.816 | CYP2C9 inhibitor | 0.809 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.936 |
| CYP2D6 substrate | 1.0 | CYP2E1 substrate | 0.233 |
| CYP3A4 inhibitor | 0.275 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.864 | CL | 12.035 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.59 | Hepatotoxicity | 0.744 |
| Mutagenicity | 0.024 | Rat Oral Acute Toxicity | 0.682 |
| FDAMDD | 0.571 | Skin Sensitization | 0.23 |
| Carcinogenicity | 0.094 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.739 | Respiratory Toxicity | 0.975 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.2 | IGC50 | 2.739 |
| LC50FM | -2.864 | LC50DM | -9.066 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.407 | NR-AR-LBD | 0.215 |
| NR-AhR | 0.734 | NR-Aromatase | 0.021 |
| NR-ER | 0.55 | NR-ER-LBD | 0.331 |
| NR-PPAR-gamma | 0.18 | SR-ARE | 0.493 |
| SR-ATAD5 | 0.714 | SR-HSE | 0.57 |
| SR-MMP | 0.137 | SR-p53 | 0.458 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.